N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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

C80H70BN3O — CID 176639496

About N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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 176639496) has the molecular formula C80H70BN3O and a molecular weight of 1100.27 g/mol. Its IUPAC name is N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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: 176639496
• Molecular Formula: C80H70BN3O
• Molecular Weight: 1100.27 g/mol
• Exact Mass: 1099.56
• IUPAC Name: N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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(-c2ccccc2N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2-c2ccccc2)c2cccc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C80H70BN3O/c1-78(2,3)59-36-32-56(33-37-59)65-28-19-20-29-69(65)82(62-42-38-60(39-43-62)79(4,5)6)64-46-47-68-73(52-64)84(70-48-34-57(53-22-13-10-14-23-53)50-66(70)55-26-17-12-18-27-55)72-31-21-30-71-76(72)81(68)75-67-51-58(54-24-15-11-16-25-54)35-49-74(67)85-77(75)83(71)63-44-40-61(41-45-63)80(7,8)9/h10-52H,1-9H3
• InChIKey: SZTCSVUDKCXUAT-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.27
LogP ≤ 5	20.55
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 N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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 176639496) is N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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(-c2ccccc2N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2-c2ccccc2)c2cccc4c2B3c2c(oc3ccc(-c5ccccc5)cc23)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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 SZTCSVUDKCXUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70BN3O/c1-78(2,3)59-36-32-56(33-37-59)65-28-19-20-29-69(65)82(62-42-38-60(39-43-62)79(4,5)6)64-46-47-68-73(52-64)84(70-48-34-57(53-22-13-10-14-23-53)50-66(70)55-26-17-12-18-27-55)72-31-21-30-71-76(72)81(68)75-67-51-58(54-24-15-11-16-25-54)35-49-74(67)85-77(75)83(71)63-44-40-61(41-45-63)80(7,8)9/h10-52H,1-9H3.

What are the key properties of N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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 1100.27 g/mol, XLogP of 20.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,14-bis(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(2,4-diphenylphenyl)-20-phenyl-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 176639496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).