5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C59H68BN3 — CID 163892030

About 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 163892030) has the molecular formula C59H68BN3 and a molecular weight of 830.03 g/mol. Its IUPAC name is 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 163892030
• Molecular Formula: C59H68BN3
• Molecular Weight: 830.03 g/mol
• Exact Mass: 829.55
• IUPAC Name: 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1ccc(N3c4ccccc4C4(C)CCCCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C59H68BN3/c1-39-34-52-54-53(35-39)62(44-21-19-20-41(36-44)56(5,6)7)50-37-42(57(8,9)10)26-30-47(50)60(54)48-31-29-45(38-51(48)61(52)43-27-24-40(25-28-43)55(2,3)4)63-49-23-16-15-22-46(49)58(11)32-17-13-14-18-33-59(58,63)12/h15-16,19-31,34-38H,13-14,17-18,32-33H2,1-12H3
• InChIKey: QCISHAOCAKTLLR-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.03
LogP ≤ 5	14.49
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 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 163892030) is 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)ccc1B3c1ccc(N3c4ccccc4C4(C)CCCCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is QCISHAOCAKTLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68BN3/c1-39-34-52-54-53(35-39)62(44-21-19-20-41(36-44)56(5,6)7)50-37-42(57(8,9)10)26-30-47(50)60(54)48-31-29-45(38-51(48)61(52)43-27-24-40(25-28-43)55(2,3)4)63-49-23-16-15-22-46(49)58(11)32-17-13-14-18-33-59(58,63)12/h15-16,19-31,34-38H,13-14,17-18,32-33H2,1-12H3.

What are the key properties of 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 830.03 g/mol, XLogP of 14.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 163892030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).