1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile

C37H25BN3P — CID 174011209

IUPAC1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
SMILESN#CC1=CC(N2c3ccccc3B(c3ccccc3)c3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H25BN3P/c39-26-32-24-29(25-33(27-40)42(32,30-16-6-2-7-17-30)31-18-8-3-9-19-31)41-36-22-12-10-20-34(36)38(28-14-4-1-5-15-28)35-21-11-13-23-37(35)41/h1-25H
InChIKeyMIQZVMCBKZJBJX-UHFFFAOYSA-N
MW553.41 g/mol
LogP5.32
Rot. Bonds4

About 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile

1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile (PubChem CID 174011209) has the molecular formula C37H25BN3P and a molecular weight of 553.41 g/mol. Its IUPAC name is 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile.

Molecular Properties

Compound Name1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
PubChem CID174011209
Molecular FormulaC37H25BN3P
Molecular Weight553.41 g/mol
Exact Mass553.19
IUPAC Name1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
SMILESN#CC1=CC(N2c3ccccc3B(c3ccccc3)c3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H25BN3P/c39-26-32-24-29(25-33(27-40)42(32,30-16-6-2-7-17-30)31-18-8-3-9-19-31)41-36-22-12-10-20-34(36)38(28-14-4-1-5-15-28)35-21-11-13-23-37(35)41/h1-25H
InChIKeyMIQZVMCBKZJBJX-UHFFFAOYSA-N
XLogP5.32
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The IUPAC name of 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile (CID 174011209) is 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile.
What is the SMILES notation for 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The canonical SMILES for 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile is N#CC1=CC(N2c3ccccc3B(c3ccccc3)c3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The InChIKey is MIQZVMCBKZJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN3P/c39-26-32-24-29(25-33(27-40)42(32,30-16-6-2-7-17-30)31-18-8-3-9-19-31)41-36-22-12-10-20-34(36)38(28-14-4-1-5-15-28)35-21-11-13-23-37(35)41/h1-25H.
What are the key properties of 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile has a molecular weight of 553.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile is sourced from PubChem (CID 174011209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).