24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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

C62H70BN3 — CID 166014651

About 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 166014651) has the molecular formula C62H70BN3 and a molecular weight of 868.07 g/mol. Its IUPAC name is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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: 166014651
• Molecular Formula: C62H70BN3
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.57
• IUPAC Name: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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: Cc1cc(C)c2c3c1B1c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N5c6ccccc6C6(C)CCCCC56C)cc(c41)N3C1(C)CCCCC21C
• InChI: InChI=1S/C62H70BN3/c1-39-34-40(2)54-56-53(39)60(10)31-19-21-33-62(60,12)66(56)52-38-44(65-49-25-17-16-24-46(49)59(9)30-18-20-32-61(59,65)11)37-51-55(52)63(54)47-36-43(58(6,7)8)27-29-50(47)64(51)48-28-26-42(57(3,4)5)35-45(48)41-22-14-13-15-23-41/h13-17,22-29,34-38H,18-21,30-33H2,1-12H3
• InChIKey: GIVLRQTZZWDPGC-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	14.66
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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 166014651) is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 Cc1cc(C)c2c3c1B1c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N5c6ccccc6C6(C)CCCCC56C)cc(c41)N3C1(C)CCCCC21C.

What is the InChIKey of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 GIVLRQTZZWDPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70BN3/c1-39-34-40(2)54-56-53(39)60(10)31-19-21-33-62(60,12)66(56)52-38-44(65-49-25-17-16-24-46(49)59(9)30-18-20-32-61(59,65)11)37-51-55(52)63(54)47-36-43(58(6,7)8)27-29-50(47)64(51)48-28-26-42(57(3,4)5)35-45(48)41-22-14-13-15-23-41/h13-17,22-29,34-38H,18-21,30-33H2,1-12H3.

What are the key properties of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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?

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 868.07 g/mol, XLogP of 14.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-3,8,10,12-tetramethyl-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 166014651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).