11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

About 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 123616085) has the molecular formula C48H33BN2 and a molecular weight of 648.62 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID	123616085
Molecular Formula	C48H33BN2
Molecular Weight	648.62 g/mol
Exact Mass	648.27
IUPAC Name	11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES	c1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)cc1
InChI	InChI=1S/C48H33BN2/c1-5-17-34(18-6-1)36-29-37(35-19-7-2-8-20-35)31-38(30-36)39-32-46-48-47(33-39)51(41-23-11-4-12-24-41)45-28-16-14-26-43(45)49(48)42-25-13-15-27-44(42)50(46)40-21-9-3-10-22-40/h1-33H
InChIKey	KMVDCNMZSRNHDA-UHFFFAOYSA-N
XLogP	10.77
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 123616085) is 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)cc1.

What is the InChIKey of 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is KMVDCNMZSRNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2/c1-5-17-34(18-6-1)36-29-37(35-19-7-2-8-20-35)31-38(30-36)39-32-46-48-47(33-39)51(41-23-11-4-12-24-41)45-28-16-14-26-43(45)49(48)42-25-13-15-27-44(42)50(46)40-21-9-3-10-22-40/h1-33H.

What are the key properties of 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 648.62 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 123616085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).