CID 90291377

C35H26BNO2 — CID 90291377

IUPAC—
SMILES[B]c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(OC(=O)C5=CC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H26BNO2/c1-24-2-16-31(17-3-24)37(32-18-8-26(9-19-32)25-6-14-30(36)15-7-25)33-20-10-27(11-21-33)28-12-22-34(23-13-28)39-35(38)29-4-5-29/h2-4,6-23H,5H2,1H3
InChIKeyHSKSZVUONMXGTO-UHFFFAOYSA-N
MW503.41 g/mol
LogP7.83
Rot. Bonds7

About CID 90291377

CID 90291377 (PubChem CID 90291377) has the molecular formula C35H26BNO2 and a molecular weight of 503.41 g/mol.

Molecular Properties

Compound NameCID 90291377
PubChem CID90291377
Molecular FormulaC35H26BNO2
Molecular Weight503.41 g/mol
Exact Mass503.21
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(OC(=O)C5=CC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H26BNO2/c1-24-2-16-31(17-3-24)37(32-18-8-26(9-19-32)25-6-14-30(36)15-7-25)33-20-10-27(11-21-33)28-12-22-34(23-13-28)39-35(38)29-4-5-29/h2-4,6-23H,5H2,1H3
InChIKeyHSKSZVUONMXGTO-UHFFFAOYSA-N
XLogP7.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 90291409
CID 90291409
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[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-oxobutanoate
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4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
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[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 90291377?
The IUPAC name of CID 90291377 (CID 90291377) is not available.
What is the SMILES notation for CID 90291377?
The canonical SMILES for CID 90291377 is [B]c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(OC(=O)C5=CC5)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 90291377?
The InChIKey is HSKSZVUONMXGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BNO2/c1-24-2-16-31(17-3-24)37(32-18-8-26(9-19-32)25-6-14-30(36)15-7-25)33-20-10-27(11-21-33)28-12-22-34(23-13-28)39-35(38)29-4-5-29/h2-4,6-23H,5H2,1H3.
What are the key properties of CID 90291377?
CID 90291377 has a molecular weight of 503.41 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90291377 is sourced from PubChem (CID 90291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).