24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene

C60H58BN3 — CID 166014479

About 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene

24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene (PubChem CID 166014479) has the molecular formula C60H58BN3 and a molecular weight of 831.96 g/mol. Its IUPAC name is 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene.

Molecular Properties

• Compound Name: 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
• PubChem CID: 166014479
• Molecular Formula: C60H58BN3
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.47
• IUPAC Name: 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCc3ccccc3C1(C)N2c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4C4(C)CCCCC14C)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C60H58BN3/c1-56(2,3)42-28-29-50-46(36-42)58(5)33-30-40-22-14-15-25-45(40)60(58,7)63(50)44-37-52-54-53(38-44)64-55-47(57(4)31-18-19-32-59(57,64)6)34-41(39-20-10-8-11-21-39)35-49(55)61(54)48-26-16-17-27-51(48)62(52)43-23-12-9-13-24-43/h8-17,20-29,34-38H,18-19,30-33H2,1-7H3
• InChIKey: UXUDLFOYOQTPEE-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	13.28
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-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The IUPAC name of 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene (CID 166014479) is 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene.

What is the SMILES notation for 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The canonical SMILES for 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene is CC(C)(C)c1ccc2c(c1)C1(C)CCc3ccccc3C1(C)N2c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4C4(C)CCCCC14C)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

The InChIKey is UXUDLFOYOQTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58BN3/c1-56(2,3)42-28-29-50-46(36-42)58(5)33-30-40-22-14-15-25-45(40)60(58,7)63(50)44-37-52-54-53(38-44)64-55-47(57(4)31-18-19-32-59(57,64)6)34-41(39-20-10-8-11-21-39)35-49(55)61(54)48-26-16-17-27-51(48)62(52)43-23-12-9-13-24-43/h8-17,20-29,34-38H,18-19,30-33H2,1-7H3.

What are the key properties of 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene?

24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene has a molecular weight of 831.96 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene is sourced from PubChem (CID 166014479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).