[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone

C45H40N2O3 — CID 91543714

IUPAC[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
SMILESCOC1C=CC(N(c2ccccc2)c2ccc(N(c3ccccc3)C3C=CC(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)=CC3)cc2)=CC1
InChIInChI=1S/C45H40N2O3/c1-33-13-15-34(16-14-33)45(48)35-17-27-43(28-18-35)50-44-31-25-41(26-32-44)47(37-11-7-4-8-12-37)39-21-19-38(20-22-39)46(36-9-5-3-6-10-36)40-23-29-42(49-2)30-24-40/h3-25,27-29,31-32,41-42H,26,30H2,1-2H3
InChIKeySDSDLSZSLQYVNO-UHFFFAOYSA-N
MW656.83 g/mol
LogP10.65
Rot. Bonds11

About [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone

[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone (PubChem CID 91543714) has the molecular formula C45H40N2O3 and a molecular weight of 656.83 g/mol. Its IUPAC name is [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
PubChem CID91543714
Molecular FormulaC45H40N2O3
Molecular Weight656.83 g/mol
Exact Mass656.30
IUPAC Name[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
SMILESCOC1C=CC(N(c2ccccc2)c2ccc(N(c3ccccc3)C3C=CC(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)=CC3)cc2)=CC1
InChIInChI=1S/C45H40N2O3/c1-33-13-15-34(16-14-33)45(48)35-17-27-43(28-18-35)50-44-31-25-41(26-32-44)47(37-11-7-4-8-12-37)39-21-19-38(20-22-39)46(36-9-5-3-6-10-36)40-23-29-42(49-2)30-24-40/h3-25,27-29,31-32,41-42H,26,30H2,1-2H3
InChIKeySDSDLSZSLQYVNO-UHFFFAOYSA-N
XLogP10.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 134388144
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71233054
[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
CID 143103720
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone;phosphane
CID 159786480
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 166906979
1-[4-[4-[4-(4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]benzoyl]phenyl]ethanone
CID 145108825
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
[4-(4-methylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]oxybenzene
CID 163764485
[4-[4-[4-(4-methylbenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 59847042

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone (CID 91543714) is [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone is COC1C=CC(N(c2ccccc2)c2ccc(N(c3ccccc3)C3C=CC(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)=CC3)cc2)=CC1.
What is the InChIKey of [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The InChIKey is SDSDLSZSLQYVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O3/c1-33-13-15-34(16-14-33)45(48)35-17-27-43(28-18-35)50-44-31-25-41(26-32-44)47(37-11-7-4-8-12-37)39-21-19-38(20-22-39)46(36-9-5-3-6-10-36)40-23-29-42(49-2)30-24-40/h3-25,27-29,31-32,41-42H,26,30H2,1-2H3.
What are the key properties of [4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone has a molecular weight of 656.83 g/mol, XLogP of 10.65, 11 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-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 91543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).