14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene

C77H90BN3 — CID 167390940

About 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene

14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene (PubChem CID 167390940) has the molecular formula C77H90BN3 and a molecular weight of 1068.40 g/mol. Its IUPAC name is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene
• PubChem CID: 167390940
• Molecular Formula: C77H90BN3
• Molecular Weight: 1068.40 g/mol
• Exact Mass: 1067.72
• IUPAC Name: 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)CC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C77H90BN3/c1-47-36-53-57(74(13,14)45-72(53,9)10)42-63(47)80-65-43-56-54(70(5,6)34-35-71(56,7)8)40-59(65)78-60-41-55-58(75(15,16)46-73(55,11)12)44-64(60)79(61-31-30-49(69(2,3)4)37-51(61)48-26-20-19-21-27-48)66-38-50(39-67(80)68(66)78)81-62-29-23-22-28-52(62)76(17)32-24-25-33-77(76,81)18/h19-23,26-31,36-44H,24-25,32-35,45-46H2,1-18H3
• InChIKey: QOVMJJVOUDGDHN-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.40
LogP ≤ 5	19.05
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-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene?

The IUPAC name of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene (CID 167390940) is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene.

What is the SMILES notation for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene?

The canonical SMILES for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)CC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene?

The InChIKey is QOVMJJVOUDGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H90BN3/c1-47-36-53-57(74(13,14)45-72(53,9)10)42-63(47)80-65-43-56-54(70(5,6)34-35-71(56,7)8)40-59(65)78-60-41-55-58(75(15,16)46-73(55,11)12)44-64(60)79(61-31-30-49(69(2,3)4)37-51(61)48-26-20-19-21-27-48)66-38-50(39-67(80)68(66)78)81-62-29-23-22-28-52(62)76(17)32-24-25-33-77(76,81)18/h19-23,26-31,36-44H,24-25,32-35,45-46H2,1-18H3.

What are the key properties of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene?

14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene has a molecular weight of 1068.40 g/mol, XLogP of 19.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(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(28),13,15,18,20(25),26-nonaene is sourced from PubChem (CID 167390940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).