4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 153317527) has the molecular formula C54H36BN3 and a molecular weight of 737.72 g/mol. Its IUPAC name is 4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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	153317527
Molecular Formula	C54H36BN3
Molecular Weight	737.72 g/mol
Exact Mass	737.30
IUPAC Name	4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1
InChI	InChI=1S/C54H36BN3/c1-5-16-37(17-6-1)39-28-31-48-44(34-39)45-35-40(38-18-7-2-8-19-38)29-32-49(45)58(48)43-30-33-51-47(36-43)55-46-24-13-14-25-50(46)56(41-20-9-3-10-21-41)52-26-15-27-53(54(52)55)57(51)42-22-11-4-12-23-42/h1-36H
InChIKey	XYTVAHPWGZDQLA-UHFFFAOYSA-N
XLogP	12.20
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.72
LogP ≤ 5	12.20
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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 153317527) is 4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1.

What is the InChIKey of 4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 XYTVAHPWGZDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3/c1-5-16-37(17-6-1)39-28-31-48-44(34-39)45-35-40(38-18-7-2-8-19-38)29-32-49(45)58(48)43-30-33-51-47(36-43)55-46-24-13-14-25-50(46)56(41-20-9-3-10-21-41)52-26-15-27-53(54(52)55)57(51)42-22-11-4-12-23-42/h1-36H.

What are the key properties of 4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 737.72 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 153317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).