1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone

C45H36N2O2 — CID 71442675

IUPAC1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(O)ccc1C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H36N2O2/c1-33(48)44-32-42(49)30-31-43(44)45(34-22-26-40(27-23-34)46(36-14-6-2-7-15-36)37-16-8-3-9-17-37)35-24-28-41(29-25-35)47(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h2-32,45,49H,1H3
InChIKeyBBYPDIKYUXXZAK-UHFFFAOYSA-N
MW636.80 g/mol
LogP11.71
Rot. Bonds10

About 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone

1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone (PubChem CID 71442675) has the molecular formula C45H36N2O2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone
PubChem CID71442675
Molecular FormulaC45H36N2O2
Molecular Weight636.80 g/mol
Exact Mass636.28
IUPAC Name1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(O)ccc1C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H36N2O2/c1-33(48)44-32-42(49)30-31-43(44)45(34-22-26-40(27-23-34)46(36-14-6-2-7-15-36)37-16-8-3-9-17-37)35-24-28-41(29-25-35)47(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h2-32,45,49H,1H3
InChIKeyBBYPDIKYUXXZAK-UHFFFAOYSA-N
XLogP11.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone?
The IUPAC name of 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone (CID 71442675) is 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone is CC(=O)c1cc(O)ccc1C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone?
The InChIKey is BBYPDIKYUXXZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O2/c1-33(48)44-32-42(49)30-31-43(44)45(34-22-26-40(27-23-34)46(36-14-6-2-7-15-36)37-16-8-3-9-17-37)35-24-28-41(29-25-35)47(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h2-32,45,49H,1H3.
What are the key properties of 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone?
1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone has a molecular weight of 636.80 g/mol, XLogP of 11.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[4-(N-phenylanilino)phenyl]methyl]-5-hydroxyphenyl]ethanone is sourced from PubChem (CID 71442675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).