N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine

C77H82BN3S — CID 161464569

IUPACN-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
SMILESCc1cc2c3c(c1)N1c4c(cc5c(c4B3c3ccc(N(c4ccc(C(C)(C)C)cc4)c4cccc6c4sc4ccccc46)cc3N2c2cc3c(cc2-c2ccccc2)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)C2(C)CCCCC12C
InChIInChI=1S/C77H82BN3S/c1-47-41-63-67-64(42-47)81-69-58(76(13)35-20-21-36-77(76,81)14)45-57-66(75(11,12)40-39-74(57,9)10)68(69)78(67)59-34-33-51(43-62(59)80(63)61-46-56-55(72(5,6)37-38-73(56,7)8)44-54(61)48-23-16-15-17-24-48)79(50-31-29-49(30-32-50)71(2,3)4)60-27-22-26-53-52-25-18-19-28-65(52)82-70(53)60/h15-19,22-34,41-46H,20-21,35-40H2,1-14H3
InChIKeyWCGHXDZBZBUOCP-UHFFFAOYSA-N
MW1092.40 g/mol
LogP19.85
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine

N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine (PubChem CID 161464569) has the molecular formula C77H82BN3S and a molecular weight of 1092.40 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
PubChem CID161464569
Molecular FormulaC77H82BN3S
Molecular Weight1092.40 g/mol
Exact Mass1091.63
IUPAC NameN-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
SMILESCc1cc2c3c(c1)N1c4c(cc5c(c4B3c3ccc(N(c4ccc(C(C)(C)C)cc4)c4cccc6c4sc4ccccc46)cc3N2c2cc3c(cc2-c2ccccc2)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)C2(C)CCCCC12C
InChIInChI=1S/C77H82BN3S/c1-47-41-63-67-64(42-47)81-69-58(76(13)35-20-21-36-77(76,81)14)45-57-66(75(11,12)40-39-74(57,9)10)68(69)78(67)59-34-33-51(43-62(59)80(63)61-46-56-55(72(5,6)37-38-73(56,7)8)44-54(61)48-23-16-15-17-24-48)79(50-31-29-49(30-32-50)71(2,3)4)60-27-22-26-53-52-25-18-19-28-65(52)82-70(53)60/h15-19,22-34,41-46H,20-21,35-40H2,1-14H3
InChIKeyWCGHXDZBZBUOCP-UHFFFAOYSA-N
XLogP19.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.40
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
CID 157176037
N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
CID 161297344
4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine
CID 164842276
11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzothiophen-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine
CID 164842129
17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163436033
18-tert-butyl-11-methyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 164931360
18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 166497514
21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 164842466
4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine
CID 164841996
25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
CID 167395138
17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163901312
20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 165092407

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine (CID 161464569) is N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine is Cc1cc2c3c(c1)N1c4c(cc5c(c4B3c3ccc(N(c4ccc(C(C)(C)C)cc4)c4cccc6c4sc4ccccc46)cc3N2c2cc3c(cc2-c2ccccc2)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)C2(C)CCCCC12C.
What is the InChIKey of N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?
The InChIKey is WCGHXDZBZBUOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H82BN3S/c1-47-41-63-67-64(42-47)81-69-58(76(13)35-20-21-36-77(76,81)14)45-57-66(75(11,12)40-39-74(57,9)10)68(69)78(67)59-34-33-51(43-62(59)80(63)61-46-56-55(72(5,6)37-38-73(56,7)8)44-54(61)48-23-16-15-17-24-48)79(50-31-29-49(30-32-50)71(2,3)4)60-27-22-26-53-52-25-18-19-28-65(52)82-70(53)60/h15-19,22-34,41-46H,20-21,35-40H2,1-14H3.
What are the key properties of N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?
N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine has a molecular weight of 1092.40 g/mol, XLogP of 19.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-2,7,11,11,14,14,27-heptamethyl-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine is sourced from PubChem (CID 161464569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).