4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene

About 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene

4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene (PubChem CID 169073371) has the molecular formula C57H55BN2 and a molecular weight of 778.89 g/mol. Its IUPAC name is 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene.

Molecular Properties

Compound Name	4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene
PubChem CID	169073371
Molecular Formula	C57H55BN2
Molecular Weight	778.89 g/mol
Exact Mass	778.45
IUPAC Name	4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene
SMILES	Cc1cc2c3c(c1)N(c1ccc(C4CCCCC4)cc1)c1ccc(Cc4ccccc4)cc1B3c1cc(Cc3ccccc3)ccc1N2c1ccc(C2CCCCC2)cc1
InChI	InChI=1S/C57H55BN2/c1-40-34-55-57-56(35-40)60(50-30-26-48(27-31-50)46-20-12-5-13-21-46)54-33-23-44(37-42-16-8-3-9-17-42)39-52(54)58(57)51-38-43(36-41-14-6-2-7-15-41)22-32-53(51)59(55)49-28-24-47(25-29-49)45-18-10-4-11-19-45/h2-3,6-9,14-17,22-35,38-39,45-46H,4-5,10-13,18-21,36-37H2,1H3
InChIKey	ZNDJRLTZEHICPL-UHFFFAOYSA-N
XLogP	13.35
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.89
LogP ≤ 5	13.35
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 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene?

The IUPAC name of 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene (CID 169073371) is 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene.

What is the SMILES notation for 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene?

The canonical SMILES for 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene is Cc1cc2c3c(c1)N(c1ccc(C4CCCCC4)cc1)c1ccc(Cc4ccccc4)cc1B3c1cc(Cc3ccccc3)ccc1N2c1ccc(C2CCCCC2)cc1.

What is the InChIKey of 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene?

The InChIKey is ZNDJRLTZEHICPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2/c1-40-34-55-57-56(35-40)60(50-30-26-48(27-31-50)46-20-12-5-13-21-46)54-33-23-44(37-42-16-8-3-9-17-42)39-52(54)58(57)51-38-43(36-41-14-6-2-7-15-41)22-32-53(51)59(55)49-28-24-47(25-29-49)45-18-10-4-11-19-45/h2-3,6-9,14-17,22-35,38-39,45-46H,4-5,10-13,18-21,36-37H2,1H3.

What are the key properties of 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene?

4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene has a molecular weight of 778.89 g/mol, XLogP of 13.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dibenzyl-8,14-bis(4-cyclohexylphenyl)-11-methyl-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-nonaene is sourced from PubChem (CID 169073371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).