N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide

C42H31N3 — CID 146209674

IUPACN'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide
SMILESN#Cc1cccc(-c2cc(C(=N/Cc3ccccc3)/N=C/c3ccccc3)cc(-c3cc4c(c5ccccc35)C=CCC4)c2)c1
InChIInChI=1S/C42H31N3/c43-27-32-16-11-18-33(22-32)35-23-36(41-26-34-17-7-8-19-38(34)39-20-9-10-21-40(39)41)25-37(24-35)42(44-28-30-12-3-1-4-13-30)45-29-31-14-5-2-6-15-31/h1-6,8-16,18-26,28H,7,17,29H2/b44-28+,45-42-
InChIKeyFIHSDCIWQTZVED-NGTMAOIYSA-N
MW577.73 g/mol
LogP10.07
Rot. Bonds6

About N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide

N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide (PubChem CID 146209674) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide
PubChem CID146209674
Molecular FormulaC42H31N3
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC NameN'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide
SMILESN#Cc1cccc(-c2cc(C(=N/Cc3ccccc3)/N=C/c3ccccc3)cc(-c3cc4c(c5ccccc35)C=CCC4)c2)c1
InChIInChI=1S/C42H31N3/c43-27-32-16-11-18-33(22-32)35-23-36(41-26-34-17-7-8-19-38(34)39-20-9-10-21-40(39)41)25-37(24-35)42(44-28-30-12-3-1-4-13-30)45-29-31-14-5-2-6-15-31/h1-6,8-16,18-26,28H,7,17,29H2/b44-28+,45-42-
InChIKeyFIHSDCIWQTZVED-NGTMAOIYSA-N
XLogP10.07
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425048
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425047
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
9-[4-(1,2-dihydrophenanthren-9-yl)phenyl]-10-naphthalen-1-ylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(3-phenanthren-9-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 159025961
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
N-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-N-(3-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614464
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734254
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide (CID 146209674) is N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide is N#Cc1cccc(-c2cc(C(=N/Cc3ccccc3)/N=C/c3ccccc3)cc(-c3cc4c(c5ccccc35)C=CCC4)c2)c1.
What is the InChIKey of N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide?
The InChIKey is FIHSDCIWQTZVED-NGTMAOIYSA-N. The full InChI is InChI=1S/C42H31N3/c43-27-32-16-11-18-33(22-32)35-23-36(41-26-34-17-7-8-19-38(34)39-20-9-10-21-40(39)41)25-37(24-35)42(44-28-30-12-3-1-4-13-30)45-29-31-14-5-2-6-15-31/h1-6,8-16,18-26,28H,7,17,29H2/b44-28+,45-42-.
What are the key properties of N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide?
N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide has a molecular weight of 577.73 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide is sourced from PubChem (CID 146209674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).