1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine

C54H35N — CID 143828865

IUPAC1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine
SMILESC/C(=N\c1ccccc1/C=C\c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C54H35N/c1-34(36-18-20-38(21-19-36)47-31-27-45-25-23-41-8-5-10-43-29-33-49(47)54(45)52(41)43)55-50-11-3-2-6-39(50)17-14-35-12-15-37(16-13-35)46-30-26-44-24-22-40-7-4-9-42-28-32-48(46)53(44)51(40)42/h2-33H,1H3/b17-14-,55-34+
InChIKeyOXXIRBQKYOCZGR-QCUMRKGQSA-N
MW697.88 g/mol
LogP15.13
Rot. Bonds6

About 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine

1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine (PubChem CID 143828865) has the molecular formula C54H35N and a molecular weight of 697.88 g/mol. Its IUPAC name is 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine.

Molecular Properties

Compound Name1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine
PubChem CID143828865
Molecular FormulaC54H35N
Molecular Weight697.88 g/mol
Exact Mass697.28
IUPAC Name1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine
SMILESC/C(=N\c1ccccc1/C=C\c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C54H35N/c1-34(36-18-20-38(21-19-36)47-31-27-45-25-23-41-8-5-10-43-29-33-49(47)54(45)52(41)43)55-50-11-3-2-6-39(50)17-14-35-12-15-37(16-13-35)46-30-26-44-24-22-40-7-4-9-42-28-32-48(46)53(44)51(40)42/h2-33H,1H3/b17-14-,55-34+
InChIKeyOXXIRBQKYOCZGR-QCUMRKGQSA-N
XLogP15.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene
CID 123586598
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene
CID 161350530
N-(4-methylphenyl)-N-[4-(2-naphthalen-1-ylethenyl)phenyl]pyren-1-amine
CID 58817047
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 86302393
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
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
1,8-di(pyren-1-yl)pyrene
CID 58915622
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine?
The IUPAC name of 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine (CID 143828865) is 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine.
What is the SMILES notation for 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine?
The canonical SMILES for 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine is C/C(=N\c1ccccc1/C=C\c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine?
The InChIKey is OXXIRBQKYOCZGR-QCUMRKGQSA-N. The full InChI is InChI=1S/C54H35N/c1-34(36-18-20-38(21-19-36)47-31-27-45-25-23-41-8-5-10-43-29-33-49(47)54(45)52(41)43)55-50-11-3-2-6-39(50)17-14-35-12-15-37(16-13-35)46-30-26-44-24-22-40-7-4-9-42-28-32-48(46)53(44)51(40)42/h2-33H,1H3/b17-14-,55-34+.
What are the key properties of 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine?
1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine has a molecular weight of 697.88 g/mol, XLogP of 15.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyren-1-ylphenyl)-N-[2-[(Z)-2-(4-pyren-1-ylphenyl)ethenyl]phenyl]ethanimine is sourced from PubChem (CID 143828865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).