18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

C60H64BN3 — CID 164842238

About 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 164842238) has the molecular formula C60H64BN3 and a molecular weight of 838.00 g/mol. Its IUPAC name is 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 164842238
• Molecular Formula: C60H64BN3
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.52
• IUPAC Name: 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C60H64BN3/c1-37-33-50-53-51(34-37)64-54-43(57(7)29-13-16-32-60(57,64)10)22-18-23-46(54)61(53)45-27-26-39(63-47-28-25-38(55(2,3)4)35-44(47)58(8)30-14-15-31-59(58,63)9)36-49(45)62(50)48-24-17-20-41-40-19-11-12-21-42(40)56(5,6)52(41)48/h11-12,17-28,33-36H,13-16,29-32H2,1-10H3
• InChIKey: OWWRCONHGNKHJD-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.00
LogP ≤ 5	13.70
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 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 164842238) is 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1C(C)(C)c1ccccc1-2.

What is the InChIKey of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The InChIKey is OWWRCONHGNKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64BN3/c1-37-33-50-53-51(34-37)64-54-43(57(7)29-13-16-32-60(57,64)10)22-18-23-46(54)61(53)45-27-26-39(63-47-28-25-38(55(2,3)4)35-44(47)58(8)30-14-15-31-59(58,63)9)36-49(45)62(50)48-24-17-20-41-40-19-11-12-21-42(40)56(5,6)52(41)48/h11-12,17-28,33-36H,13-16,29-32H2,1-10H3.

What are the key properties of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene has a molecular weight of 838.00 g/mol, XLogP of 13.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 164842238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).