14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C83H94BN3 — CID 167394044

About 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167394044) has the molecular formula C83H94BN3 and a molecular weight of 1144.50 g/mol. Its IUPAC name is 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167394044
• Molecular Formula: C83H94BN3
• Molecular Weight: 1144.50 g/mol
• Exact Mass: 1143.75
• IUPAC Name: 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C83H94BN3/c1-51-39-58-62(80(13,14)49-78(58,9)10)46-69(51)86-71-48-63-60(79(11,12)50-81(63,15)16)45-66(71)84-65-44-59-61(77(7,8)38-37-76(59,5)6)47-70(65)85(67-34-32-55(75(2,3)4)41-57(67)53-29-23-20-24-30-53)72-42-56(43-73(86)74(72)84)87-68-33-31-54(52-27-21-19-22-28-52)40-64(68)82(17)35-25-26-36-83(82,87)18/h19-24,27-34,39-48H,25-26,35-38,49-50H2,1-18H3
• InChIKey: OAEQHPCYRUIAJL-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.50
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167394044) is 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is OAEQHPCYRUIAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H94BN3/c1-51-39-58-62(80(13,14)49-78(58,9)10)46-69(51)86-71-48-63-60(79(11,12)50-81(63,15)16)45-66(71)84-65-44-59-61(77(7,8)38-37-76(59,5)6)47-70(65)85(67-34-32-55(75(2,3)4)41-57(67)53-29-23-20-24-30-53)72-42-56(43-73(86)74(72)84)87-68-33-31-54(52-27-21-19-22-28-52)40-64(68)82(17)35-25-26-36-83(82,87)18/h19-24,27-34,39-48H,25-26,35-38,49-50H2,1-18H3.

What are the key properties of 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 1144.50 g/mol, XLogP of 20.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167394044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).