24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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

C64H66BN3 — CID 166013621

About 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 166013621) has the molecular formula C64H66BN3 and a molecular weight of 888.06 g/mol. Its IUPAC name is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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: 166013621
• Molecular Formula: C64H66BN3
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.53
• IUPAC Name: 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cccc5c4N(c4cc(N6c7ccccc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)cc1
• InChI: InChI=1S/C64H66BN3/c1-59(2,3)43-30-33-47(34-31-43)66-54-35-32-46(60(4,5)6)40-52(54)65-51-28-21-27-50-58(51)68(62(8)37-18-20-39-64(50,62)45-24-13-10-14-25-45)56-42-48(41-55(66)57(56)65)67-53-29-16-15-26-49(53)63(44-22-11-9-12-23-44)38-19-17-36-61(63,67)7/h9-16,21-35,40-42H,17-20,36-39H2,1-8H3
• InChIKey: USMHNJVWJCAARK-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	14.44
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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 166013621) is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cccc5c4N(c4cc(N6c7ccccc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)cc1.

What is the InChIKey of 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 USMHNJVWJCAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66BN3/c1-59(2,3)43-30-33-47(34-31-43)66-54-35-32-46(60(4,5)6)40-52(54)65-51-28-21-27-50-58(51)68(62(8)37-18-20-39-64(50,62)45-24-13-10-14-25-45)56-42-48(41-55(66)57(56)65)67-53-29-16-15-26-49(53)63(44-22-11-9-12-23-44)38-19-17-36-61(63,67)7/h9-16,21-35,40-42H,17-20,36-39H2,1-8H3.

What are the key properties of 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 888.06 g/mol, XLogP of 14.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-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 166013621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).