18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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

C66H70BN3 — CID 171405955

About 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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 171405955) has the molecular formula C66H70BN3 and a molecular weight of 916.12 g/mol. Its IUPAC name is 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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: 171405955
• Molecular Formula: C66H70BN3
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.57
• IUPAC Name: 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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)cc7C7CCc8ccccc8C76C)cc2c43)C2(C)CCCCC52c2ccccc2)c1
• InChI: InChI=1S/C66H70BN3/c1-61(2,3)44-24-19-25-47(37-44)68-56-39-46(63(7,8)9)30-33-53(56)67-54-28-20-27-52-60(54)70(64(10)35-17-18-36-66(52,64)43-22-13-12-14-23-43)58-41-48(40-57(68)59(58)67)69-55-34-31-45(62(4,5)6)38-49(55)51-32-29-42-21-15-16-26-50(42)65(51,69)11/h12-16,19-28,30-31,33-34,37-41,51H,17-18,29,32,35-36H2,1-11H3
• InChIKey: VBFDXOWPZUSENX-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	15.06
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-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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 171405955) is 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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)cc7C7CCc8ccccc8C76C)cc2c43)C2(C)CCCCC52c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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 VBFDXOWPZUSENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70BN3/c1-61(2,3)44-24-19-25-47(37-44)68-56-39-46(63(7,8)9)30-33-53(56)67-54-28-20-27-52-60(54)70(64(10)35-17-18-36-66(52,64)43-22-13-12-14-23-43)58-41-48(40-57(68)59(58)67)69-55-34-31-45(62(4,5)6)38-49(55)51-32-29-42-21-15-16-26-50(42)65(51,69)11/h12-16,19-28,30-31,33-34,37-41,51H,17-18,29,32,35-36H2,1-11H3.

What are the key properties of 18-tert-butyl-24-(8-tert-butyl-11a-methyl-6,6a-dihydro-5H-benzo[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-11a-methyl-6,6a-dihydro-5H-benzo[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 916.12 g/mol, XLogP of 15.06, 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-11a-methyl-6,6a-dihydro-5H-benzo[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 171405955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).