14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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

C78H92BN3 — CID 167390960

About 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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 167390960) has the molecular formula C78H92BN3 and a molecular weight of 1082.43 g/mol. Its IUPAC name is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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: 167390960
• Molecular Formula: C78H92BN3
• Molecular Weight: 1082.43 g/mol
• Exact Mass: 1081.74
• IUPAC Name: 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C78H92BN3/c1-48-38-54-57(73(9,10)36-34-71(54,5)6)44-64(48)81-66-46-59-56(75(13,14)47-76(59,15)16)43-61(66)79-60-42-55-58(74(11,12)37-35-72(55,7)8)45-65(60)80(62-31-30-50(70(2,3)4)39-52(62)49-26-20-19-21-27-49)67-40-51(41-68(81)69(67)79)82-63-29-23-22-28-53(63)77(17)32-24-25-33-78(77,82)18/h19-23,26-31,38-46H,24-25,32-37,47H2,1-18H3
• InChIKey: WXVOOAJIMPTDOZ-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.43
LogP ≤ 5	19.44
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)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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 167390960) is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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 WXVOOAJIMPTDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H92BN3/c1-48-38-54-57(73(9,10)36-34-71(54,5)6)44-64(48)81-66-46-59-56(75(13,14)47-76(59,15)16)43-61(66)79-60-42-55-58(74(11,12)37-35-72(55,7)8)45-65(60)80(62-31-30-50(70(2,3)4)39-52(62)49-26-20-19-21-27-49)67-40-51(41-68(81)69(67)79)82-63-29-23-22-28-53(63)77(17)32-24-25-33-78(77,82)18/h19-23,26-31,38-46H,24-25,32-37,47H2,1-18H3.

What are the key properties of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-1,2,3,4-tetrahydrocarbazol-9-yl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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 1082.43 g/mol, XLogP of 19.44, 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)-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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 167390960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).