N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide

C40H28N4 — CID 174029459

IUPACN'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide
SMILESN#Cc1ccc(C(N=Cc2c3ccccc3cc3c2ccc2ccccc23)N=C(N)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C40H28N4/c41-25-27-18-20-30(21-19-27)40(44-39(42)36-17-9-8-14-32(36)28-10-2-1-3-11-28)43-26-38-34-16-7-5-13-31(34)24-37-33-15-6-4-12-29(33)22-23-35(37)38/h1-24,26,40H,(H2,42,44)
InChIKeySJXOLYHTMDAGAA-UHFFFAOYSA-N
MW564.69 g/mol
LogP9.21
Rot. Bonds6

About N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide

N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide (PubChem CID 174029459) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide
PubChem CID174029459
Molecular FormulaC40H28N4
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC NameN'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide
SMILESN#Cc1ccc(C(N=Cc2c3ccccc3cc3c2ccc2ccccc23)N=C(N)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C40H28N4/c41-25-27-18-20-30(21-19-27)40(44-39(42)36-17-9-8-14-32(36)28-10-2-1-3-11-28)43-26-38-34-16-7-5-13-31(34)24-37-33-15-6-4-12-29(33)22-23-35(37)38/h1-24,26,40H,(H2,42,44)
InChIKeySJXOLYHTMDAGAA-UHFFFAOYSA-N
XLogP9.21
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
CID 174029457
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(4-cyanophenoxy)acetamide
CID 9316542
2-(4-cyanophenyl)benzoic acid
CID 2757952
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
CID 167253134
4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653679

Frequently Asked Questions

What is the IUPAC name of N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide?
The IUPAC name of N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide (CID 174029459) is N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide?
The canonical SMILES for N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide is N#Cc1ccc(C(N=Cc2c3ccccc3cc3c2ccc2ccccc23)N=C(N)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide?
The InChIKey is SJXOLYHTMDAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c41-25-27-18-20-30(21-19-27)40(44-39(42)36-17-9-8-14-32(36)28-10-2-1-3-11-28)43-26-38-34-16-7-5-13-31(34)24-37-33-15-6-4-12-29(33)22-23-35(37)38/h1-24,26,40H,(H2,42,44).
What are the key properties of N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide?
N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide has a molecular weight of 564.69 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide is sourced from PubChem (CID 174029459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).