6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene

About 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene

6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene (PubChem CID 142543632) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name	6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
PubChem CID	142543632
Molecular Formula	C54H37BN2
Molecular Weight	724.72 g/mol
Exact Mass	724.30
IUPAC Name	6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
SMILES	c1ccc(-c2ccc(N3B4c5c(cccc5-c5cc(-c6ccccc6)ccc5N4c4ccc(-c5ccccc5)cc4)-c4cc(-c5ccccc5)ccc43)cc2)cc1
InChI	InChI=1S/C54H37BN2/c1-5-14-38(15-6-1)42-24-30-46(31-25-42)56-52-34-28-44(40-18-9-3-10-19-40)36-50(52)48-22-13-23-49-51-37-45(41-20-11-4-12-21-41)29-35-53(51)57(55(56)54(48)49)47-32-26-43(27-33-47)39-16-7-2-8-17-39/h1-37H
InChIKey	DJQPKOOVSJBDFL-UHFFFAOYSA-N
XLogP	13.69
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	13.69
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 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?

The IUPAC name of 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene (CID 142543632) is 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene.

What is the SMILES notation for 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?

The canonical SMILES for 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene is c1ccc(-c2ccc(N3B4c5c(cccc5-c5cc(-c6ccccc6)ccc5N4c4ccc(-c5ccccc5)cc4)-c4cc(-c5ccccc5)ccc43)cc2)cc1.

What is the InChIKey of 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?

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

What are the key properties of 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?

6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene has a molecular weight of 724.72 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene is sourced from PubChem (CID 142543632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).