9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile

C95H62BN5 — CID 174122410

About 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile

9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile (PubChem CID 174122410) has the molecular formula C95H62BN5 and a molecular weight of 1284.39 g/mol. Its IUPAC name is 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile
• PubChem CID: 174122410
• Molecular Formula: C95H62BN5
• Molecular Weight: 1284.39 g/mol
• Exact Mass: 1283.51
• IUPAC Name: 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile
• SMILES: CC1(C)c2ccc3c(c2)B2c4cc5c(cc4N(c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c4cc(-n6c7ccccc7c7cc(C#N)ccc76)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)-c2ccccc2C52c3ccccc3N(c3ccccc3)c3cc1ccc32
• InChI: InChI=1S/C95H62BN5/c1-94(2)67-45-48-87-82(53-67)96-83-58-81-76(74-35-18-20-39-78(74)95(81)79-40-21-23-42-86(79)98(69-33-16-7-17-34-69)88-54-68(94)44-46-80(88)95)57-89(83)100(70-51-65(61-25-8-3-9-26-61)50-66(52-70)62-27-10-4-11-28-62)90-55-71(99-84-41-22-19-36-75(84)77-49-60(59-97)43-47-85(77)99)56-91(92(90)96)101(87)93-72(63-29-12-5-13-30-63)37-24-38-73(93)64-31-14-6-15-32-64/h3-58H,1-2H3
• InChIKey: JREZRMCVMHTWHE-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 38.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1284.39
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile (CID 174122410) is 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile is CC1(C)c2ccc3c(c2)B2c4cc5c(cc4N(c4cc(-c6ccccc6)cc(-c6ccccc6)c4)c4cc(-n6c7ccccc7c7cc(C#N)ccc76)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)-c2ccccc2C52c3ccccc3N(c3ccccc3)c3cc1ccc32.

What is the InChIKey of 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile?

The InChIKey is JREZRMCVMHTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H62BN5/c1-94(2)67-45-48-87-82(53-67)96-83-58-81-76(74-35-18-20-39-78(74)95(81)79-40-21-23-42-86(79)98(69-33-16-7-17-34-69)88-54-68(94)44-46-80(88)95)57-89(83)100(70-51-65(61-25-8-3-9-26-61)50-66(52-70)62-27-10-4-11-28-62)90-55-71(99-84-41-22-19-36-75(84)77-49-60(59-97)43-47-85(77)99)56-91(92(90)96)101(87)93-72(63-29-12-5-13-30-63)37-24-38-73(93)64-31-14-6-15-32-64/h3-58H,1-2H3.

What are the key properties of 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile?

9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile has a molecular weight of 1284.39 g/mol, XLogP of 22.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[40-(2,6-diphenylphenyl)-9-(3,5-diphenylphenyl)-34,34-dimethyl-28-phenyl-9,28,40-triaza-2-boraundecacyclo[33.3.1.14,38.110,14.129,33.02,11.03,8.013,21.015,20.021,30.022,27]dotetraconta-1(38),3,5,7,10(42),11,13,15,17,19,22,24,26,29,31,33(41),35(39),36-octadecaen-6-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 174122410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).