2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine

C215H145N11OS — CID 157225929

IUPAC2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccn3)c3ccccc3c2-c2ccccn2)cc(C(C)(C)C)c1.c1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5cc6ccccc6cc35)-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4cccs4)c4ccccc4c3-c3cc4ccccc4o3)c2)cc1.c1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1
InChIInChI=1S/C73H41N9.C72H64N2.C70H40OS/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58;1-69(2,3)45-33-43(34-46(39-45)70(4,5)6)59-55-37-41-21-13-14-22-42(41)38-56(55)60(44-35-47(71(7,8)9)40-48(36-44)72(10,11)12)66-52-28-30-54-62-53(29-27-51(61(52)62)65(59)66)67-63(57-25-17-19-31-73-57)49-23-15-16-24-50(49)64(68(54)67)58-26-18-20-32-74-58;1-3-16-41(17-4-1)43-23-13-25-48(36-43)61-56-38-45-20-7-8-21-46(45)39-57(56)62(49-26-14-24-44(37-49)42-18-5-2-6-19-42)68-53-32-34-55-64-54(33-31-52(63(53)64)67(61)68)69-65(59-40-47-22-9-12-29-58(47)71-59)50-27-10-11-28-51(50)66(70(55)69)60-30-15-35-72-60/h1-41H;13-40H,1-12H3;1-40H
InChIKeyATNPRWCBXXHJDW-UHFFFAOYSA-N
MW2930.67 g/mol
LogP58.13
Rot. Bonds18

About 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine

2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine (PubChem CID 157225929) has the molecular formula C215H145N11OS and a molecular weight of 2930.67 g/mol. Its IUPAC name is 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
PubChem CID157225929
Molecular FormulaC215H145N11OS
Molecular Weight2930.67 g/mol
Exact Mass2928.14
IUPAC Name2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccn3)c3ccccc3c2-c2ccccn2)cc(C(C)(C)C)c1.c1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5cc6ccccc6cc35)-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4cccs4)c4ccccc4c3-c3cc4ccccc4o3)c2)cc1.c1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1
InChIInChI=1S/C73H41N9.C72H64N2.C70H40OS/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58;1-69(2,3)45-33-43(34-46(39-45)70(4,5)6)59-55-37-41-21-13-14-22-42(41)38-56(55)60(44-35-47(71(7,8)9)40-48(36-44)72(10,11)12)66-52-28-30-54-62-53(29-27-51(61(52)62)65(59)66)67-63(57-25-17-19-31-73-57)49-23-15-16-24-50(49)64(68(54)67)58-26-18-20-32-74-58;1-3-16-41(17-4-1)43-23-13-25-48(36-43)61-56-38-45-20-7-8-21-46(45)39-57(56)62(49-26-14-24-44(37-49)42-18-5-2-6-19-42)68-53-32-34-55-64-54(33-31-52(63(53)64)67(61)68)69-65(59-40-47-22-9-12-29-58(47)71-59)50-27-10-11-28-51(50)66(70(55)69)60-30-15-35-72-60/h1-41H;13-40H,1-12H3;1-40H
InChIKeyATNPRWCBXXHJDW-UHFFFAOYSA-N
XLogP58.13
TPSA154.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002930.67
LogP ≤ 558.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine with MolForge

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Related Compounds

2,4-Diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-1,3,5-triazine;2,4-diphenyl-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophen-1-yl)pyrimidine;2,4-diphenyl-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophen-1-yl)-1,3,5-triazine;2,4-diphenyl-6-(8-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-1-yl)-1,3,5-triazine;2,4-diphenyl-6-(8-spiro[fluorene-9,9'-xanthene]-2-yldibenzothiophen-1-yl)-1,3,5-triazine;2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 160403016
2-(3-Dibenzofuran-4-yl-5-phenylphenyl)-4-phenyl-6-spiro[benzo[c]thioxanthene-7,9'-fluorene]-2'-yl-1,3,5-triazine;4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-(4-spiro[benzo[c]xanthene-7,9'-fluorene]-1'-ylphenyl)pyrimidine;2-dibenzofuran-4-yl-4-phenyl-6-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine;4-dibenzothiophen-3-yl-6-phenyl-2-spiro[benzo[c]thioxanthene-7,9'-fluorene]-2'-ylpyrimidine;2-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-phenyl-4-spiro[fluorene-9,9'-xanthene]-4-yl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 161379202
Benzene;benzonitrile;1,1'-biphenyl;tetrakis(tert-butylbenzene);9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;hexadecakis(2,2-dimethylpropane);fluorobenzene;4-methylpyridine;2-methylpyrimidine;naphthalene;phenanthrene;bis(pyridine);bis(pyrimidine);toluene;trifluoromethylbenzene
CID 164951135
2-[4-Deuterio-2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[2-[6'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[7'-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-trimethylsilane;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[7'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-fluorophenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]quinoline;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[7'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]quinoline;2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-3-(trifluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 165024171
4-(3-Dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
CID 71273300
4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine
CID 90076209
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118069039
4-Dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine
CID 118081306
2-(4-Dibenzofuran-4-ylphenyl)-4-(3,5-dipyridin-2-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidine
CID 118100071
1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine
CID 118243351
6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine
CID 118243401
4-(7-Methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345434

Frequently Asked Questions

What is the IUPAC name of 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The IUPAC name of 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine (CID 157225929) is 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine.
What is the SMILES notation for 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The canonical SMILES for 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccn3)c3ccccc3c2-c2ccccn2)cc(C(C)(C)C)c1.c1ccc(-c2cccc(-c3c4c(c(-c5cccc(-c6ccccc6)c5)c5cc6ccccc6cc35)-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4cccs4)c4ccccc4c3-c3cc4ccccc4o3)c2)cc1.c1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1.
What is the InChIKey of 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The InChIKey is ATNPRWCBXXHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H41N9.C72H64N2.C70H40OS/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58;1-69(2,3)45-33-43(34-46(39-45)70(4,5)6)59-55-37-41-21-13-14-22-42(41)38-56(55)60(44-35-47(71(7,8)9)40-48(36-44)72(10,11)12)66-52-28-30-54-62-53(29-27-51(61(52)62)65(59)66)67-63(57-25-17-19-31-73-57)49-23-15-16-24-50(49)64(68(54)67)58-26-18-20-32-74-58;1-3-16-41(17-4-1)43-23-13-25-48(36-43)61-56-38-45-20-7-8-21-46(45)39-57(56)62(49-26-14-24-44(37-49)42-18-5-2-6-19-42)68-53-32-34-55-64-54(33-31-52(63(53)64)67(61)68)69-65(59-40-47-22-9-12-29-58(47)71-59)50-27-10-11-28-51(50)66(70(55)69)60-30-15-35-72-60/h1-41H;13-40H,1-12H3;1-40H.
What are the key properties of 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine has a molecular weight of 2930.67 g/mol, XLogP of 58.13, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,14-bis(3,5-ditert-butylphenyl)-28-pyridin-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]pyridine;2-[3,14-bis(3-phenylphenyl)-28-thiophen-2-yl-21-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaenyl]-1-benzofuran;4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine is sourced from PubChem (CID 157225929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).