4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

About 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 167381288) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name	4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
PubChem CID	167381288
Molecular Formula	C54H37BN2
Molecular Weight	724.72 g/mol
Exact Mass	724.30
IUPAC Name	4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILES	c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4)c4cccc(c42)N3c2ccccc2)cc1
InChI	InChI=1S/C54H37BN2/c1-6-19-38(20-7-1)42-33-34-50-48(35-42)55-47-29-16-17-30-49(47)57(52-32-18-31-51(54(52)55)56(50)43-27-14-5-15-28-43)44-36-45(39-21-8-2-9-22-39)53(41-25-12-4-13-26-41)46(37-44)40-23-10-3-11-24-40/h1-37H
InChIKey	JBVPGXRSAUOJNQ-UHFFFAOYSA-N
XLogP	12.44
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	12.44
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 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 167381288) is 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4)c4cccc(c42)N3c2ccccc2)cc1.

What is the InChIKey of 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is JBVPGXRSAUOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2/c1-6-19-38(20-7-1)42-33-34-50-48(35-42)55-47-29-16-17-30-49(47)57(52-32-18-31-51(54(52)55)56(50)43-27-14-5-15-28-43)44-36-45(39-21-8-2-9-22-39)53(41-25-12-4-13-26-41)46(37-44)40-23-10-3-11-24-40/h1-37H.

What are the key properties of 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 724.72 g/mol, XLogP of 12.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 167381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).