N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine

C48H32B2N2O — CID 164766573

About N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine

N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine (PubChem CID 164766573) has the molecular formula C48H32B2N2O and a molecular weight of 674.42 g/mol. Its IUPAC name is N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine
• PubChem CID: 164766573
• Molecular Formula: C48H32B2N2O
• Molecular Weight: 674.42 g/mol
• Exact Mass: 674.27
• IUPAC Name: N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine
• SMILES: c1ccc(N(c2ccncc2)c2ccc(B3c4ccccc4C4(c5ccccc53)c3ccccc3B3c5ccccc5Oc5cccc4c53)cc2)cc1
• InChI: InChI=1S/C48H32B2N2O/c1-2-13-34(14-3-1)52(36-29-31-51-32-30-36)35-27-25-33(26-28-35)49-41-19-7-4-15-37(41)48(38-16-5-8-20-42(38)49)39-17-6-9-21-43(39)50-44-22-10-11-23-45(44)53-46-24-12-18-40(48)47(46)50/h1-32H
• InChIKey: ZGMMLQILVRUJOO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.42
LogP ≤ 5	6.70
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 N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine?

The IUPAC name of N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine (CID 164766573) is N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine.

What is the SMILES notation for N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine?

The canonical SMILES for N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine is c1ccc(N(c2ccncc2)c2ccc(B3c4ccccc4C4(c5ccccc53)c3ccccc3B3c5ccccc5Oc5cccc4c53)cc2)cc1.

What is the InChIKey of N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine?

The InChIKey is ZGMMLQILVRUJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32B2N2O/c1-2-13-34(14-3-1)52(36-29-31-51-32-30-36)35-27-25-33(26-28-35)49-41-19-7-4-15-37(41)48(38-16-5-8-20-42(38)49)39-17-6-9-21-43(39)50-44-22-10-11-23-45(44)53-46-24-12-18-40(48)47(46)50/h1-32H.

What are the key properties of N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine?

N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine has a molecular weight of 674.42 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine is sourced from PubChem (CID 164766573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).