N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine

C70H62BN3O2 — CID 170520040

About N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine

N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine (PubChem CID 170520040) has the molecular formula C70H62BN3O2 and a molecular weight of 988.10 g/mol. Its IUPAC name is N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine.

Molecular Properties

• Compound Name: N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine
• PubChem CID: 170520040
• Molecular Formula: C70H62BN3O2
• Molecular Weight: 988.10 g/mol
• Exact Mass: 987.49
• IUPAC Name: N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C4CCCCC4)cc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C70H62BN3O2/c1-69(2,3)49-30-34-52(35-31-49)72(51-23-14-9-15-24-51)54-38-39-58-60(44-54)74(59-27-18-26-56-55-25-16-17-28-63(55)75-67(56)59)62-43-48(46-21-12-8-13-22-46)42-61-66(62)71(58)65-57-41-47(45-19-10-7-11-20-45)29-40-64(57)76-68(65)73(61)53-36-32-50(33-37-53)70(4,5)6/h7,9-11,14-20,23-44,46H,8,12-13,21-22H2,1-6H3
• InChIKey: UTGDIIRIJXWVGL-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.10
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine?

The IUPAC name of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine (CID 170520040) is N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine.

What is the SMILES notation for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine?

The canonical SMILES for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C4CCCCC4)cc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine?

The InChIKey is UTGDIIRIJXWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62BN3O2/c1-69(2,3)49-30-34-52(35-31-49)72(51-23-14-9-15-24-51)54-38-39-58-60(44-54)74(59-27-18-26-56-55-25-16-17-28-63(55)75-67(56)59)62-43-48(46-21-12-8-13-22-46)42-61-66(62)71(58)65-57-41-47(45-19-10-7-11-20-45)29-40-64(57)76-68(65)73(61)53-36-32-50(33-37-53)70(4,5)6/h7,9-11,14-20,23-44,46H,8,12-13,21-22H2,1-6H3.

What are the key properties of N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine?

N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine has a molecular weight of 988.10 g/mol, XLogP of 18.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-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-5-amine is sourced from PubChem (CID 170520040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).