4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine

C63H70BN3O — CID 163631074

About 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine

4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine (PubChem CID 163631074) has the molecular formula C63H70BN3O and a molecular weight of 896.08 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine
• PubChem CID: 163631074
• Molecular Formula: C63H70BN3O
• Molecular Weight: 896.08 g/mol
• Exact Mass: 895.56
• IUPAC Name: 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine
• SMILES: CCCCC1=CCC(C)(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(N(c5ccccc5)c5ccccc5)cc42)N(c2ccc(CCCC)cc2)c2oc4ccc(C(CC)CCC)cc4c23)C=C1
• InChI: InChI=1S/C63H70BN3O/c1-9-13-22-44-28-32-51(33-29-44)66-56-42-52(65(49-24-17-15-18-25-49)50-26-19-16-20-27-50)43-57-60(56)64(59-53-40-47(46(12-4)21-11-3)30-35-58(53)68-61(59)66)54-41-48(62(5,6)7)31-34-55(54)67(57)63(8)38-36-45(37-39-63)23-14-10-2/h15-20,24-38,40-43,46H,9-14,21-23,39H2,1-8H3
• InChIKey: HWCDWEDHASOCRK-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.08
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine?

The IUPAC name of 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine (CID 163631074) is 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine?

The canonical SMILES for 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine is CCCCC1=CCC(C)(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(N(c5ccccc5)c5ccccc5)cc42)N(c2ccc(CCCC)cc2)c2oc4ccc(C(CC)CCC)cc4c23)C=C1.

What is the InChIKey of 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine?

The InChIKey is HWCDWEDHASOCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70BN3O/c1-9-13-22-44-28-32-51(33-29-44)66-56-42-52(65(49-24-17-15-18-25-49)50-26-19-16-20-27-50)43-57-60(56)64(59-53-40-47(46(12-4)21-11-3)30-35-58(53)68-61(59)66)54-41-48(62(5,6)7)31-34-55(54)67(57)63(8)38-36-45(37-39-63)23-14-10-2/h15-20,24-38,40-43,46H,9-14,21-23,39H2,1-8H3.

What are the key properties of 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine?

4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine has a molecular weight of 896.08 g/mol, XLogP of 16.42, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine is sourced from PubChem (CID 163631074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).