15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C80H85BN4O — CID 166497742

About 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 166497742) has the molecular formula C80H85BN4O and a molecular weight of 1129.40 g/mol. Its IUPAC name is 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 166497742
• Molecular Formula: C80H85BN4O
• Molecular Weight: 1129.40 g/mol
• Exact Mass: 1128.68
• IUPAC Name: 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccc(N7c8ccccc8C8(C)CCCCC78C)cc6N(c6cccc7c6oc6ccccc67)c6cc(N7c8ccccc8C8(C)CCCCC78C)cc3c64)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C80H85BN4O/c1-73(2)40-41-74(3,4)58-44-50(32-34-55(58)73)82-67-49-60-59(75(5,6)42-43-76(60,7)8)48-62(67)81-61-35-33-51(84-63-28-16-14-26-56(63)77(9)36-19-21-38-79(77,84)11)45-66(61)83(65-30-23-25-54-53-24-13-18-31-70(53)86-72(54)65)69-47-52(46-68(82)71(69)81)85-64-29-17-15-27-57(64)78(10)37-20-22-39-80(78,85)12/h13-18,23-35,44-49H,19-22,36-43H2,1-12H3
• InChIKey: LTWNAJNHMZUUMV-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.40
LogP ≤ 5	19.85
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 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 166497742) is 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccc(N7c8ccccc8C8(C)CCCCC78C)cc6N(c6cccc7c6oc6ccccc67)c6cc(N7c8ccccc8C8(C)CCCCC78C)cc3c64)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is LTWNAJNHMZUUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H85BN4O/c1-73(2)40-41-74(3,4)58-44-50(32-34-55(58)73)82-67-49-60-59(75(5,6)42-43-76(60,7)8)48-62(67)81-61-35-33-51(84-63-28-16-14-26-56(63)77(9)36-19-21-38-79(77,84)11)45-66(61)83(65-30-23-25-54-53-24-13-18-31-70(53)86-72(54)65)69-47-52(46-68(82)71(69)81)85-64-29-17-15-27-57(64)78(10)37-20-22-39-80(78,85)12/h13-18,23-35,44-49H,19-22,36-43H2,1-12H3.

What are the key properties of 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 1129.40 g/mol, XLogP of 19.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 166497742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).