11-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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 165038946) has the molecular formula C42H29BN2O2S and a molecular weight of 636.59 g/mol. Its IUPAC name is 11-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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	165038946
Molecular Formula	C42H29BN2O2S
Molecular Weight	636.59 g/mol
Exact Mass	636.20
IUPAC Name	11-[4-(benzenesulfonyl)phenyl]-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	O=S(=O)(c1ccccc1)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1
InChI	InChI=1S/C42H29BN2O2S/c46-48(47,34-18-8-3-9-19-34)35-26-24-30(25-27-35)31-28-40-42-41(29-31)45(33-16-6-2-7-17-33)39-23-13-11-21-37(39)43(42)36-20-10-12-22-38(36)44(40)32-14-4-1-5-15-32/h1-29H
InChIKey	NJGIMRWVNMDQNS-UHFFFAOYSA-N
XLogP	8.27
TPSA	40.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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 165038946) is 11-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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 O=S(=O)(c1ccccc1)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 11-[4-(benzenesulfonyl)phenyl]-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 NJGIMRWVNMDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2O2S/c46-48(47,34-18-8-3-9-19-34)35-26-24-30(25-27-35)31-28-40-42-41(29-31)45(33-16-6-2-7-17-33)39-23-13-11-21-37(39)43(42)36-20-10-12-22-38(36)44(40)32-14-4-1-5-15-32/h1-29H.

What are the key properties of 11-[4-(benzenesulfonyl)phenyl]-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-[4-(benzenesulfonyl)phenyl]-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 636.59 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(benzenesulfonyl)phenyl]-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 165038946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).