4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156625002) has the molecular formula C47H32BN3 and a molecular weight of 649.61 g/mol. Its IUPAC name is 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	156625002
Molecular Formula	C47H32BN3
Molecular Weight	649.61 g/mol
Exact Mass	649.27
IUPAC Name	4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(-c5cccnc5)cc(c42)N3c2ccccc2-c2ccccc2)cc1
InChI	InChI=1S/C47H32BN3/c1-4-15-33(16-5-1)35-26-27-44-41(29-35)48-40-23-11-13-25-43(40)50(38-20-8-3-9-21-38)45-30-37(36-19-14-28-49-32-36)31-46(47(45)48)51(44)42-24-12-10-22-39(42)34-17-6-2-7-18-34/h1-32H
InChIKey	IZUSHKLIJNUQCH-UHFFFAOYSA-N
XLogP	10.17
TPSA	19.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156625002) is 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(-c5cccnc5)cc(c42)N3c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is IZUSHKLIJNUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32BN3/c1-4-15-33(16-5-1)35-26-27-44-41(29-35)48-40-23-11-13-25-43(40)50(38-20-8-3-9-21-38)45-30-37(36-19-14-28-49-32-36)31-46(47(45)48)51(44)42-24-12-10-22-39(42)34-17-6-2-7-18-34/h1-32H.

What are the key properties of 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 649.61 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156625002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).