N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide

C42H29N3 — CID 129256959

IUPACN-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C42H29N3/c43-41(32-12-6-2-7-13-32)45(42(44)33-14-8-3-9-15-33)34-22-16-29(17-23-34)36-25-19-31-20-26-37-35(28-10-4-1-5-11-28)24-18-30-21-27-38(36)40(31)39(30)37/h1-27,43-44H/b43-41+,44-42+
InChIKeyFORMVXVPVUYWRK-CHQNLTHESA-N
MW575.72 g/mol
LogP10.78
Rot. Bonds5

About N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide

N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide (PubChem CID 129256959) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide
PubChem CID129256959
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC NameN-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C42H29N3/c43-41(32-12-6-2-7-13-32)45(42(44)33-14-8-3-9-15-33)34-22-16-29(17-23-34)36-25-19-31-20-26-37-35(28-10-4-1-5-11-28)24-18-30-21-27-38(36)40(31)39(30)37/h1-27,43-44H/b43-41+,44-42+
InChIKeyFORMVXVPVUYWRK-CHQNLTHESA-N
XLogP10.78
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.78
H-Bond Donors ≤ 52
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_3', 'substructure': 'N/A'}

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Related Compounds

1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-phenyl-6-(6-phenylpyren-1-yl)oxypyrene
CID 59557541
1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene
CID 59557557
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604

Frequently Asked Questions

What is the IUPAC name of N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide (CID 129256959) is N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide is [H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide?
The InChIKey is FORMVXVPVUYWRK-CHQNLTHESA-N. The full InChI is InChI=1S/C42H29N3/c43-41(32-12-6-2-7-13-32)45(42(44)33-14-8-3-9-15-33)34-22-16-29(17-23-34)36-25-19-31-20-26-37-35(28-10-4-1-5-11-28)24-18-30-21-27-38(36)40(31)39(30)37/h1-27,43-44H/b43-41+,44-42+.
What are the key properties of N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide?
N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide has a molecular weight of 575.72 g/mol, XLogP of 10.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenecarboximidoyl)-N-[4-(6-phenylpyren-1-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 129256959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).