[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene

C60H50N2O3 — CID 143103720

IUPAC[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
SMILESCOc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(/C=C\c4ccccc4)cc3)c3ccc(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C53H42N2O3.C7H8/c1-39-13-19-42(20-14-39)53(56)43-21-33-51(34-22-43)58-52-37-31-49(32-38-52)55(45-23-17-41(18-24-45)16-15-40-9-5-3-6-10-40)47-27-25-46(26-28-47)54(44-11-7-4-8-12-44)48-29-35-50(57-2)36-30-48;1-7-5-3-2-4-6-7/h3-38H,1-2H3;2-6H,1H3/b16-15-;
InChIKeyLBKRULSPNQSDAR-YFKNTREVSA-N
MW847.07 g/mol
LogP16.13
Rot. Bonds13

About [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene

[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene (PubChem CID 143103720) has the molecular formula C60H50N2O3 and a molecular weight of 847.07 g/mol. Its IUPAC name is [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene.

Molecular Properties

Compound Name[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
PubChem CID143103720
Molecular FormulaC60H50N2O3
Molecular Weight847.07 g/mol
Exact Mass846.38
IUPAC Name[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
SMILESCOc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(/C=C\c4ccccc4)cc3)c3ccc(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C53H42N2O3.C7H8/c1-39-13-19-42(20-14-39)53(56)43-21-33-51(34-22-43)58-52-37-31-49(32-38-52)55(45-23-17-41(18-24-45)16-15-40-9-5-3-6-10-40)47-27-25-46(26-28-47)54(44-11-7-4-8-12-44)48-29-35-50(57-2)36-30-48;1-7-5-3-2-4-6-7/h3-38H,1-2H3;2-6H,1H3/b16-15-;
InChIKeyLBKRULSPNQSDAR-YFKNTREVSA-N
XLogP16.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71233054
(4-hydroxyphenyl)-[4-[4-[4-(N-(4-methoxyphenyl)-4-phenylanilino)phenyl]phenoxy]phenyl]methanone
CID 71009635
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone;phosphane
CID 159786480
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59905387
4-methyl-N-[4-[(E)-2-(3-phenoxyphenyl)ethenyl]phenyl]-N-phenylaniline
CID 15180917
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene?
The IUPAC name of [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene (CID 143103720) is [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene.
What is the SMILES notation for [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene?
The canonical SMILES for [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene is COc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(/C=C\c4ccccc4)cc3)c3ccc(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.Cc1ccccc1.
What is the InChIKey of [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene?
The InChIKey is LBKRULSPNQSDAR-YFKNTREVSA-N. The full InChI is InChI=1S/C53H42N2O3.C7H8/c1-39-13-19-42(20-14-39)53(56)43-21-33-51(34-22-43)58-52-37-31-49(32-38-52)55(45-23-17-41(18-24-45)16-15-40-9-5-3-6-10-40)47-27-25-46(26-28-47)54(44-11-7-4-8-12-44)48-29-35-50(57-2)36-30-48;1-7-5-3-2-4-6-7/h3-38H,1-2H3;2-6H,1H3/b16-15-;.
What are the key properties of [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene?
[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene has a molecular weight of 847.07 g/mol, XLogP of 16.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene is sourced from PubChem (CID 143103720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).