18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene

C67H72BN3 — CID 166013615

About 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene

18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 166013615) has the molecular formula C67H72BN3 and a molecular weight of 930.15 g/mol. Its IUPAC name is 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 166013615
• Molecular Formula: C67H72BN3
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.58
• IUPAC Name: 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1
• InChI: InChI=1S/C67H72BN3/c1-61(2,3)45-25-20-26-48(38-45)69-56-40-47(63(7,8)9)30-32-53(56)68-54-29-21-28-51-60(54)71(65(11)35-18-19-36-67(51,65)44-23-14-13-15-24-44)58-42-49(41-57(69)59(58)68)70-55-33-31-46(62(4,5)6)39-52(55)64(10)37-34-43-22-16-17-27-50(43)66(64,70)12/h13-17,20-33,38-42H,18-19,34-37H2,1-12H3
• InChIKey: BRVZDDPKAQEIAR-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	15.23
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-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 166013615) is 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCc8ccccc8C67C)cc2c43)C2(C)CCCCC52c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The InChIKey is BRVZDDPKAQEIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72BN3/c1-61(2,3)45-25-20-26-48(38-45)69-56-40-47(63(7,8)9)30-32-53(56)68-54-29-21-28-51-60(54)71(65(11)35-18-19-36-67(51,65)44-23-14-13-15-24-44)58-42-49(41-57(69)59(58)68)70-55-33-31-46(62(4,5)6)39-52(55)64(10)37-34-43-22-16-17-27-50(43)66(64,70)12/h13-17,20-33,38-42H,18-19,34-37H2,1-12H3.

What are the key properties of 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene has a molecular weight of 930.15 g/mol, XLogP of 15.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-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),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166013615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).