1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide

C47H39N3 — CID 144724212

IUPAC1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide
SMILESC=C/C=N/C(=N\c1ccc(-c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1)c1ccccc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H27N3.C13H12/c1-2-25-35-34(29-13-7-4-8-14-29)37-31-23-19-27(20-24-31)26-17-21-30(22-18-26)36-33-16-10-9-15-32(33)28-11-5-3-6-12-28;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-25,36H,1H2;2-10H,1H3/b35-25+,37-34-;
InChIKeyZKLZTYRSOGMDHV-GMLPSVSZSA-N
MW645.85 g/mol
LogP12.76
Rot. Bonds8

About 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide

1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide (PubChem CID 144724212) has the molecular formula C47H39N3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide.

Molecular Properties

Compound Name1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide
PubChem CID144724212
Molecular FormulaC47H39N3
Molecular Weight645.85 g/mol
Exact Mass645.31
IUPAC Name1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide
SMILESC=C/C=N/C(=N\c1ccc(-c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1)c1ccccc1.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H27N3.C13H12/c1-2-25-35-34(29-13-7-4-8-14-29)37-31-23-19-27(20-24-31)26-17-21-30(22-18-26)36-33-16-10-9-15-32(33)28-11-5-3-6-12-28;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-25,36H,1H2;2-10H,1H3/b35-25+,37-34-;
InChIKeyZKLZTYRSOGMDHV-GMLPSVSZSA-N
XLogP12.76
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 512.76
H-Bond Donors ≤ 51
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

2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-phenyl-N-[4-[4-(4-phenylanilino)phenyl]phenyl]aniline
CID 118616888
N-(dimethylaminomethylidene)-N'-(4-methylphenyl)benzenecarboximidamide
CID 10912424
N-(4-ethenylphenyl)-2-phenylaniline
CID 142706945
benzene;N,2-diphenylaniline
CID 175029921
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
CID 129054632
1-N-phenyl-2-N-(2-phenylphenyl)benzene-1,2-diamine
CID 118429255
2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
N-(4-tert-butylphenyl)-2-phenylaniline
CID 139372366
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
1-N,2-N-bis(2-phenylphenyl)benzene-1,2-diamine
CID 22968504
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide?
The IUPAC name of 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide (CID 144724212) is 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide.
What is the SMILES notation for 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide?
The canonical SMILES for 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide is C=C/C=N/C(=N\c1ccc(-c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1)c1ccccc1.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide?
The InChIKey is ZKLZTYRSOGMDHV-GMLPSVSZSA-N. The full InChI is InChI=1S/C34H27N3.C13H12/c1-2-25-35-34(29-13-7-4-8-14-29)37-31-23-19-27(20-24-31)26-17-21-30(22-18-26)36-33-16-10-9-15-32(33)28-11-5-3-6-12-28;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-25,36H,1H2;2-10H,1H3/b35-25+,37-34-;.
What are the key properties of 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide?
1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide has a molecular weight of 645.85 g/mol, XLogP of 12.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylbenzene;N'-[4-[4-(2-phenylanilino)phenyl]phenyl]-N-prop-2-enylidenebenzenecarboximidamide is sourced from PubChem (CID 144724212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).