11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene

C72H82BN3 — CID 166014839

About 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene

11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene (PubChem CID 166014839) has the molecular formula C72H82BN3 and a molecular weight of 1000.28 g/mol. Its IUPAC name is 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene
• PubChem CID: 166014839
• Molecular Formula: C72H82BN3
• Molecular Weight: 1000.28 g/mol
• Exact Mass: 999.66
• IUPAC Name: 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1
• InChI: InChI=1S/C72H82BN3/c1-65(2,3)49-30-25-31-53(40-49)74-60-44-51(67(7,8)9)32-34-57(60)73-58-43-52(68(10,11)12)42-56-64(58)76(70(14)37-22-24-39-72(56,70)48-28-19-16-20-29-48)62-46-54(45-61(74)63(62)73)75-59-35-33-50(66(4,5)6)41-55(59)71(47-26-17-15-18-27-47)38-23-21-36-69(71,75)13/h15-20,25-35,40-46H,21-24,36-39H2,1-14H3
• InChIKey: AOHVCYXJDLTODX-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.28
LogP ≤ 5	17.03
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 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene?

The IUPAC name of 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene (CID 166014839) is 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1.

What is the InChIKey of 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene?

The InChIKey is AOHVCYXJDLTODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82BN3/c1-65(2,3)49-30-25-31-53(40-49)74-60-44-51(67(7,8)9)32-34-57(60)73-58-43-52(68(10,11)12)42-56-64(58)76(70(14)37-22-24-39-72(56,70)48-28-19-16-20-29-48)62-46-54(45-61(74)63(62)73)75-59-35-33-50(66(4,5)6)41-55(59)71(47-26-17-15-18-27-47)38-23-21-36-69(71,75)13/h15-20,25-35,40-46H,21-24,36-39H2,1-14H3.

What are the key properties of 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene?

11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene has a molecular weight of 1000.28 g/mol, XLogP of 17.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(3-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(27),10,12,15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166014839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).