24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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

C54H62BN3 — CID 166014064

About 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 166014064) has the molecular formula C54H62BN3 and a molecular weight of 763.92 g/mol. Its IUPAC name is 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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: 166014064
• Molecular Formula: C54H62BN3
• Molecular Weight: 763.92 g/mol
• Exact Mass: 763.50
• IUPAC Name: 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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: Cc1cccc(N2c3cc(C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4N2c4c3c(C)cc(C)c4C3(C)CCCCC23C)c1
• InChI: InChI=1S/C54H62BN3/c1-33-17-16-18-38(27-33)56-43-28-34(2)19-21-41(43)55-47-36(4)29-35(3)46-49(47)58(54(11)26-15-13-24-52(46,54)9)45-32-39(31-44(56)48(45)55)57-42-22-20-37(50(5,6)7)30-40(42)51(8)23-12-14-25-53(51,57)10/h16-22,27-32H,12-15,23-26H2,1-11H3
• InChIKey: XQMLIOUOOHFAMF-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.92
LogP ≤ 5	12.31
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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 166014064) is 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 Cc1cccc(N2c3cc(C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4N2c4c3c(C)cc(C)c4C3(C)CCCCC23C)c1.

What is the InChIKey of 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 XQMLIOUOOHFAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62BN3/c1-33-17-16-18-38(27-33)56-43-28-34(2)19-21-41(43)55-47-36(4)29-35(3)46-49(47)58(54(11)26-15-13-24-52(46,54)9)45-32-39(31-44(56)48(45)55)57-42-22-20-37(50(5,6)7)30-40(42)51(8)23-12-14-25-53(51,57)10/h16-22,27-32H,12-15,23-26H2,1-11H3.

What are the key properties of 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 763.92 g/mol, XLogP of 12.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12,18-pentamethyl-21-(3-methylphenyl)-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 166014064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).