5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C74H84BN3 — CID 167392972

About 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167392972) has the molecular formula C74H84BN3 and a molecular weight of 1026.32 g/mol. Its IUPAC name is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167392972
• Molecular Formula: C74H84BN3
• Molecular Weight: 1026.32 g/mol
• Exact Mass: 1025.68
• IUPAC Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2)C(C)(C)CC3(C)C
• InChI: InChI=1S/C74H84BN3/c1-44-34-64-66-65(35-44)77(61-41-55-53(36-45(61)2)68(6,7)32-33-69(55,8)9)62-39-48(78-60-29-24-46(67(3,4)5)37-57(60)73(16)30-20-21-31-74(73,78)17)26-28-58(62)75(66)59-40-54-56(71(12,13)43-70(54,10)11)42-63(59)76(64)47-25-27-50-49-22-18-19-23-51(49)72(14,15)52(50)38-47/h18-19,22-29,34-42H,20-21,30-33,43H2,1-17H3
• InChIKey: QEXGHHDSFBCHDM-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.32
LogP ≤ 5	18.04
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 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167392972) is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2)C(C)(C)CC3(C)C.

What is the InChIKey of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is QEXGHHDSFBCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84BN3/c1-44-34-64-66-65(35-44)77(61-41-55-53(36-45(61)2)68(6,7)32-33-69(55,8)9)62-39-48(78-60-29-24-46(67(3,4)5)37-57(60)73(16)30-20-21-31-74(73,78)17)26-28-58(62)75(66)59-40-54-56(71(12,13)43-70(54,10)11)42-63(59)76(64)47-25-27-50-49-22-18-19-23-51(49)72(14,15)52(50)38-47/h18-19,22-29,34-42H,20-21,30-33,43H2,1-17H3.

What are the key properties of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1026.32 g/mol, XLogP of 18.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(9,9-dimethylfluoren-2-yl)-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167392972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).