2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one

C54H34O6 — CID 142252710

IUPAC2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one
SMILESCc1ccc2c(ccc3oc(=O)c(-c4ccc(-c5cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)c5)cc4)cc32)c1
InChIInChI=1S/C54H34O6/c1-29-4-14-40-34(20-29)11-17-49-46(40)26-43(52(55)58-49)33-9-7-32(8-10-33)37-23-38(44-27-47-41-15-5-30(2)21-35(41)12-18-50(47)59-53(44)56)25-39(24-37)45-28-48-42-16-6-31(3)22-36(42)13-19-51(48)60-54(45)57/h4-28H,1-3H3
InChIKeyXMYFEZVKZVZVIZ-UHFFFAOYSA-N
MW778.86 g/mol
LogP13.06
Rot. Bonds4

About 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one

2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one (PubChem CID 142252710) has the molecular formula C54H34O6 and a molecular weight of 778.86 g/mol. Its IUPAC name is 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one
PubChem CID142252710
Molecular FormulaC54H34O6
Molecular Weight778.86 g/mol
Exact Mass778.24
IUPAC Name2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one
SMILESCc1ccc2c(ccc3oc(=O)c(-c4ccc(-c5cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)c5)cc4)cc32)c1
InChIInChI=1S/C54H34O6/c1-29-4-14-40-34(20-29)11-17-49-46(40)26-43(52(55)58-49)33-9-7-32(8-10-33)37-23-38(44-27-47-41-15-5-30(2)21-35(41)12-18-50(47)59-53(44)56)25-39(24-37)45-28-48-42-16-6-31(3)22-36(42)13-19-51(48)60-54(45)57/h4-28H,1-3H3
InChIKeyXMYFEZVKZVZVIZ-UHFFFAOYSA-N
XLogP13.06
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one with MolForge

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Related Compounds

8-methyl-2-[3-[3-(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]benzo[f]chromen-3-one
CID 142252672
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
2-(7-methylphenanthren-2-yl)dibenzofuran
CID 118887116
7-methyl-3-(4-sulfanylphenyl)chromen-2-one
CID 90146912
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
3-(4-methylphenyl)-6-phenylchromen-2-one
CID 89166486
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
6-methyl-3-(3-methylphenyl)chromen-2-one
CID 56594232
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
6-methyl-3-(6-methyl-2-oxochromen-4-yl)chromen-2-one
CID 139087005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one?
The IUPAC name of 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one (CID 142252710) is 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one.
What is the SMILES notation for 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one?
The canonical SMILES for 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one is Cc1ccc2c(ccc3oc(=O)c(-c4ccc(-c5cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)cc(-c6cc7c(ccc8cc(C)ccc87)oc6=O)c5)cc4)cc32)c1.
What is the InChIKey of 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one?
The InChIKey is XMYFEZVKZVZVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O6/c1-29-4-14-40-34(20-29)11-17-49-46(40)26-43(52(55)58-49)33-9-7-32(8-10-33)37-23-38(44-27-47-41-15-5-30(2)21-35(41)12-18-50(47)59-53(44)56)25-39(24-37)45-28-48-42-16-6-31(3)22-36(42)13-19-51(48)60-54(45)57/h4-28H,1-3H3.
What are the key properties of 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one?
2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one has a molecular weight of 778.86 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one is sourced from PubChem (CID 142252710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).