3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile

About 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile

3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile (PubChem CID 170679865) has the molecular formula C61H40BN3 and a molecular weight of 825.82 g/mol. Its IUPAC name is 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile.

Molecular Properties

Compound Name	3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile
PubChem CID	170679865
Molecular Formula	C61H40BN3
Molecular Weight	825.82 g/mol
Exact Mass	825.33
IUPAC Name	3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile
SMILES	N#Cc1cccc(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)c1
InChI	InChI=1S/C61H40BN3/c63-41-42-14-13-23-49(36-42)52-39-59-61-60(40-52)65(54-32-26-48(27-33-54)44-17-7-2-8-18-44)58-35-29-51(46-21-11-4-12-22-46)38-56(58)62(61)55-37-50(45-19-9-3-10-20-45)28-34-57(55)64(59)53-30-24-47(25-31-53)43-15-5-1-6-16-43/h1-40H
InChIKey	BNAXKGYIFWSPMD-UHFFFAOYSA-N
XLogP	13.98
TPSA	30.27 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.82
LogP ≤ 5	13.98
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 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile?

The IUPAC name of 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile (CID 170679865) is 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile.

What is the SMILES notation for 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile?

The canonical SMILES for 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile is N#Cc1cccc(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile?

The InChIKey is BNAXKGYIFWSPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40BN3/c63-41-42-14-13-23-49(36-42)52-39-59-61-60(40-52)65(54-32-26-48(27-33-54)44-17-7-2-8-18-44)58-35-29-51(46-21-11-4-12-22-46)38-56(58)62(61)55-37-50(45-19-9-3-10-20-45)28-34-57(55)64(59)53-30-24-47(25-31-53)43-15-5-1-6-16-43/h1-40H.

What are the key properties of 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile?

3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile has a molecular weight of 825.82 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile is sourced from PubChem (CID 170679865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).