24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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

C68H68BN3 — CID 166013541

About 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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 166013541) has the molecular formula C68H68BN3 and a molecular weight of 938.12 g/mol. Its IUPAC name is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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: 166013541
• Molecular Formula: C68H68BN3
• Molecular Weight: 938.12 g/mol
• Exact Mass: 937.55
• IUPAC Name: 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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)c1ccc2c(c1)B1c3cccc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C
• InChI: InChI=1S/C68H68BN3/c1-63(2,3)47-30-32-56(50(39-47)46-29-28-43-20-11-12-22-45(43)38-46)70-58-33-31-48(64(4,5)6)40-55(58)69-54-26-19-25-53-62(54)72(67(9)36-18-17-35-65(53,67)7)60-42-49(41-59(70)61(60)69)71-57-27-16-15-24-52(57)66(8)37-34-44-21-13-14-23-51(44)68(66,71)10/h11-16,19-33,38-42H,17-18,34-37H2,1-10H3
• InChIKey: AEUNWNQRTYQBQJ-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.12
LogP ≤ 5	15.73
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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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 166013541) is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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)c1ccc2c(c1)B1c3cccc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C.

What is the InChIKey of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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 AEUNWNQRTYQBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68BN3/c1-63(2,3)47-30-32-56(50(39-47)46-29-28-43-20-11-12-22-45(43)38-46)70-58-33-31-48(64(4,5)6)40-55(58)69-54-26-19-25-53-62(54)72(67(9)36-18-17-35-65(53,67)7)60-42-49(41-59(70)61(60)69)71-57-27-16-15-24-52(57)66(8)37-34-44-21-13-14-23-51(44)68(66,71)10/h11-16,19-33,38-42H,17-18,34-37H2,1-10H3.

What are the key properties of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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 938.12 g/mol, XLogP of 15.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-3,8-dimethyl-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 166013541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).