[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone

C58H44O3 — CID 67472775

IUPAC[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone
SMILESC=C(c1cccc(C)c1)c1cc(C(=O)c2cccc(C)c2)cc(C2(c3cc(C(=O)c4cccc(C)c4)cc(C(=O)c4cccc(C)c4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C58H44O3/c1-36-14-10-18-41(26-36)40(5)45-30-46(55(59)42-19-11-15-37(2)27-42)33-49(32-45)58(53-24-8-6-22-51(53)52-23-7-9-25-54(52)58)50-34-47(56(60)43-20-12-16-38(3)28-43)31-48(35-50)57(61)44-21-13-17-39(4)29-44/h6-35H,5H2,1-4H3
InChIKeyOBAFORHHVCHXAY-UHFFFAOYSA-N
MW788.99 g/mol
LogP13.04
Rot. Bonds10

About [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone

[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone (PubChem CID 67472775) has the molecular formula C58H44O3 and a molecular weight of 788.99 g/mol. Its IUPAC name is [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone
PubChem CID67472775
Molecular FormulaC58H44O3
Molecular Weight788.99 g/mol
Exact Mass788.33
IUPAC Name[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone
SMILESC=C(c1cccc(C)c1)c1cc(C(=O)c2cccc(C)c2)cc(C2(c3cc(C(=O)c4cccc(C)c4)cc(C(=O)c4cccc(C)c4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C58H44O3/c1-36-14-10-18-41(26-36)40(5)45-30-46(55(59)42-19-11-15-37(2)27-42)33-49(32-45)58(53-24-8-6-22-51(53)52-23-7-9-25-54(52)58)50-34-47(56(60)43-20-12-16-38(3)28-43)31-48(35-50)57(61)44-21-13-17-39(4)29-44/h6-35H,5H2,1-4H3
InChIKeyOBAFORHHVCHXAY-UHFFFAOYSA-N
XLogP13.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
bis(3-methylphenyl)methanone
CID 17848
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621
[3-[1-[3-[1-(3,5-dimethylphenyl)ethenyl]-5-(3-methylbenzoyl)phenyl]ethenyl]-5-[1-(3,4,5-trimethylcyclohexa-1,5-dien-1-yl)ethenyl]phenyl]-(3-methylphenyl)methanone
CID 163534602
9,9-bis(4-methylphenyl)fluorene;1,3-ditert-butylbenzene;9,9-dimethylfluorene;[4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 159463242
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
(3-methylphenyl)-naphthalen-2-ylmethanone
CID 15552635
CID 59217319
CID 59217319
[4-[4-[9-[4-[4-(3-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(3-chlorophenyl)methanone
CID 58769608
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone (CID 67472775) is [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone is C=C(c1cccc(C)c1)c1cc(C(=O)c2cccc(C)c2)cc(C2(c3cc(C(=O)c4cccc(C)c4)cc(C(=O)c4cccc(C)c4)c3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone?
The InChIKey is OBAFORHHVCHXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44O3/c1-36-14-10-18-41(26-36)40(5)45-30-46(55(59)42-19-11-15-37(2)27-42)33-49(32-45)58(53-24-8-6-22-51(53)52-23-7-9-25-54(52)58)50-34-47(56(60)43-20-12-16-38(3)28-43)31-48(35-50)57(61)44-21-13-17-39(4)29-44/h6-35H,5H2,1-4H3.
What are the key properties of [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone?
[3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone has a molecular weight of 788.99 g/mol, XLogP of 13.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbenzoyl)-5-[9-[3-(3-methylbenzoyl)-5-[1-(3-methylphenyl)ethenyl]phenyl]fluoren-9-yl]phenyl]-(3-methylphenyl)methanone is sourced from PubChem (CID 67472775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).