2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene

C82H100N6 — CID 135415715

IUPAC2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5c(nc2-4)CCCC5)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H100N6/c1-75(2,3)51-35-47(36-52(43-51)76(4,5)6)67-61-29-30-62(83-61)68(48-37-53(77(7,8)9)44-54(38-48)78(10,11)12)64-32-34-66(85-64)70(50-41-57(81(19,20)21)46-58(42-50)82(22,23)24)72-74-73(86-59-27-25-26-28-60(59)87-74)71(88-72)69(65-33-31-63(67)84-65)49-39-55(79(13,14)15)45-56(40-49)80(16,17)18/h29-46,84-85H,25-28H2,1-24H3/b67-61-,67-63-,68-62-,68-64+,69-65-,70-66+,71-69-,72-70-
InChIKeyKTYNQSSXPLUXRO-JPYDGCHDSA-N
MW1169.74 g/mol
LogP22.54
Rot. Bonds4

About 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene (PubChem CID 135415715) has the molecular formula C82H100N6 and a molecular weight of 1169.74 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
PubChem CID135415715
Molecular FormulaC82H100N6
Molecular Weight1169.74 g/mol
Exact Mass1168.80
IUPAC Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5c(nc2-4)CCCC5)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H100N6/c1-75(2,3)51-35-47(36-52(43-51)76(4,5)6)67-61-29-30-62(83-61)68(48-37-53(77(7,8)9)44-54(38-48)78(10,11)12)64-32-34-66(85-64)70(50-41-57(81(19,20)21)46-58(42-50)82(22,23)24)72-74-73(86-59-27-25-26-28-60(59)87-74)71(88-72)69(65-33-31-63(67)84-65)49-39-55(79(13,14)15)45-56(40-49)80(16,17)18/h29-46,84-85H,25-28H2,1-24H3/b67-61-,67-63-,68-62-,68-64+,69-65-,70-66+,71-69-,72-70-
InChIKeyKTYNQSSXPLUXRO-JPYDGCHDSA-N
XLogP22.54
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.74
LogP ≤ 522.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene with MolForge

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Related Compounds

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
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CID 102263484
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
CID 136774144
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
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5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
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5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 136869880

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene?
The IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene (CID 135415715) is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene?
The canonical SMILES for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5c(nc2-4)CCCC5)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene?
The InChIKey is KTYNQSSXPLUXRO-JPYDGCHDSA-N. The full InChI is InChI=1S/C82H100N6/c1-75(2,3)51-35-47(36-52(43-51)76(4,5)6)67-61-29-30-62(83-61)68(48-37-53(77(7,8)9)44-54(38-48)78(10,11)12)64-32-34-66(85-64)70(50-41-57(81(19,20)21)46-58(42-50)82(22,23)24)72-74-73(86-59-27-25-26-28-60(59)87-74)71(88-72)69(65-33-31-63(67)84-65)49-39-55(79(13,14)15)45-56(40-49)80(16,17)18/h29-46,84-85H,25-28H2,1-24H3/b67-61-,67-63-,68-62-,68-64+,69-65-,70-66+,71-69-,72-70-.
What are the key properties of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene?
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene has a molecular weight of 1169.74 g/mol, XLogP of 22.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene is sourced from PubChem (CID 135415715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).