N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide

C47H33N3 — CID 174029457

IUPACN'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
SMILESNC(N=C(/N=C/c1c2ccccc2cc2c1ccc1ccccc12)c1ccc2c(ccc3ccccc32)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H33N3/c48-46(35-21-18-32(19-22-35)31-10-2-1-3-11-31)50-47(38-25-26-42-37(28-38)23-20-33-12-4-7-15-39(33)42)49-30-45-41-17-9-6-14-36(41)29-44-40-16-8-5-13-34(40)24-27-43(44)45/h1-30,46H,48H2/b49-30+,50-47?
InChIKeyWEEMLDUFYJVFFW-JYJSQNAISA-N
MW639.80 g/mol
LogP11.64
Rot. Bonds5

About N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide

N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide (PubChem CID 174029457) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide.

Molecular Properties

Compound NameN'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
PubChem CID174029457
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC NameN'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
SMILESNC(N=C(/N=C/c1c2ccccc2cc2c1ccc1ccccc12)c1ccc2c(ccc3ccccc32)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H33N3/c48-46(35-21-18-32(19-22-35)31-10-2-1-3-11-31)50-47(38-25-26-42-37(28-38)23-20-33-12-4-7-15-39(33)42)49-30-45-41-17-9-6-14-36(41)29-44-40-16-8-5-13-34(40)24-27-43(44)45/h1-30,46H,48H2/b49-30+,50-47?
InChIKeyWEEMLDUFYJVFFW-JYJSQNAISA-N
XLogP11.64
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 511.64
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
CID 167253559
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
N'-[(benzo[a]anthracen-7-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide
CID 174029459
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-phenylbenzamide
CID 135472549
(1-ethenylphenanthren-2-yl)-phenylmethanamine
CID 144681255
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846

Frequently Asked Questions

What is the IUPAC name of N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide?
The IUPAC name of N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide (CID 174029457) is N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide.
What is the SMILES notation for N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide?
The canonical SMILES for N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide is NC(N=C(/N=C/c1c2ccccc2cc2c1ccc1ccccc12)c1ccc2c(ccc3ccccc32)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide?
The InChIKey is WEEMLDUFYJVFFW-JYJSQNAISA-N. The full InChI is InChI=1S/C47H33N3/c48-46(35-21-18-32(19-22-35)31-10-2-1-3-11-31)50-47(38-25-26-42-37(28-38)23-20-33-12-4-7-15-39(33)42)49-30-45-41-17-9-6-14-36(41)29-44-40-16-8-5-13-34(40)24-27-43(44)45/h1-30,46H,48H2/b49-30+,50-47?.
What are the key properties of N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide?
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide has a molecular weight of 639.80 g/mol, XLogP of 11.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide is sourced from PubChem (CID 174029457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).