3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane

C50H35ClN2O — CID 160911064

IUPAC3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane
SMILESC.O=C(Cl)c1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C49H31ClN2O.CH4/c50-49(53)40-30-38(43-13-5-3-11-41(43)32-17-21-36(22-18-32)47-27-25-34-9-1-7-15-45(34)51-47)29-39(31-40)44-14-6-4-12-42(44)33-19-23-37(24-20-33)48-28-26-35-10-2-8-16-46(35)52-48;/h1-31H;1H4
InChIKeySQUBCMJRHZNGED-UHFFFAOYSA-N
MW715.30 g/mol
LogP13.80
Rot. Bonds7

About 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane

3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane (PubChem CID 160911064) has the molecular formula C50H35ClN2O and a molecular weight of 715.30 g/mol. Its IUPAC name is 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane.

Molecular Properties

Compound Name3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane
PubChem CID160911064
Molecular FormulaC50H35ClN2O
Molecular Weight715.30 g/mol
Exact Mass714.24
IUPAC Name3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane
SMILESC.O=C(Cl)c1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C49H31ClN2O.CH4/c50-49(53)40-30-38(43-13-5-3-11-41(43)32-17-21-36(22-18-32)47-27-25-34-9-1-7-15-45(34)51-47)29-39(31-40)44-14-6-4-12-42(44)33-19-23-37(24-20-33)48-28-26-35-10-2-8-16-46(35)52-48;/h1-31H;1H4
InChIKeySQUBCMJRHZNGED-UHFFFAOYSA-N
XLogP13.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.30
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-phenylphenyl)phenyl]quinoline
CID 68954156
1-(4-quinolin-2-ylphenyl)ethanone
CID 39226651
1-(2-chloro-4-quinolin-2-ylphenyl)ethanone
CID 116645015
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
2-chloro-4-quinolin-2-ylbenzaldehyde
CID 116645016
2-[4-[2-[3-chloro-5-[5-[6-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinoline
CID 126638747
2-quinolin-2-ylquinoline-3-carbonyl chloride
CID 175755817
2-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinoline
CID 129265578
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
CID 160919258
3-quinolin-2-ylbenzohydrazide
CID 174752965
2-bromo-4-quinolin-2-ylbenzoic acid
CID 139922205
iridium;tris(2-phenylquinoline)
CID 122129463

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane?
The IUPAC name of 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane (CID 160911064) is 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane.
What is the SMILES notation for 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane?
The canonical SMILES for 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane is C.O=C(Cl)c1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane?
The InChIKey is SQUBCMJRHZNGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31ClN2O.CH4/c50-49(53)40-30-38(43-13-5-3-11-41(43)32-17-21-36(22-18-32)47-27-25-34-9-1-7-15-45(34)51-47)29-39(31-40)44-14-6-4-12-42(44)33-19-23-37(24-20-33)48-28-26-35-10-2-8-16-46(35)52-48;/h1-31H;1H4.
What are the key properties of 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane?
3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane has a molecular weight of 715.30 g/mol, XLogP of 13.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane is sourced from PubChem (CID 160911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).