7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene

C50H40 — CID 157207243

IUPAC7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
SMILESCc1cccc(-c2ccc3c(-c4cc(C)cc(C)c4)c4c(c(-c5cc(C)cc(C)c5)c3c2)-c2cccc3c(-c5cccc(C)c5)ccc-4c23)c1
InChIInChI=1S/C50H40/c1-29-10-7-12-35(22-29)36-16-17-42-45(28-36)47(39-26-33(5)21-34(6)27-39)49-43-15-9-14-41-40(37-13-8-11-30(2)23-37)18-19-44(48(41)43)50(49)46(42)38-24-31(3)20-32(4)25-38/h7-28H,1-6H3
InChIKeyLOEZIFYFTPMHBG-UHFFFAOYSA-N
MW640.87 g/mol
LogP14.16
Rot. Bonds4

About 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene

7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene (PubChem CID 157207243) has the molecular formula C50H40 and a molecular weight of 640.87 g/mol. Its IUPAC name is 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
PubChem CID157207243
Molecular FormulaC50H40
Molecular Weight640.87 g/mol
Exact Mass640.31
IUPAC Name7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
SMILESCc1cccc(-c2ccc3c(-c4cc(C)cc(C)c4)c4c(c(-c5cc(C)cc(C)c5)c3c2)-c2cccc3c(-c5cccc(C)c5)ccc-4c23)c1
InChIInChI=1S/C50H40/c1-29-10-7-12-35(22-29)36-16-17-42-45(28-36)47(39-26-33(5)21-34(6)27-39)49-43-15-9-14-41-40(37-13-8-11-30(2)23-37)18-19-44(48(41)43)50(49)46(42)38-24-31(3)20-32(4)25-38/h7-28H,1-6H3
InChIKeyLOEZIFYFTPMHBG-UHFFFAOYSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene with MolForge

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Related Compounds

3-(3-methylphenyl)fluoranthene
CID 123478210
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-[10-[4-(3-methylphenyl)phenyl]anthracen-9-yl]fluoranthene
CID 143240053
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
9,10-bis(3-methylphenyl)-2,6-diphenylanthracene
CID 142700277
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
CID 123722611
8,22-bis(9,10-dimethyl-7,12-diphenylbenzo[k]fluoranthen-3-yl)-3,15-bis(4-methylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene
CID 163825678
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
7,12-bis(4-fluorophenyl)-3,9-dimethylbenzo[k]fluoranthene
CID 71142912

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene?
The IUPAC name of 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene (CID 157207243) is 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene is Cc1cccc(-c2ccc3c(-c4cc(C)cc(C)c4)c4c(c(-c5cc(C)cc(C)c5)c3c2)-c2cccc3c(-c5cccc(C)c5)ccc-4c23)c1.
What is the InChIKey of 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene?
The InChIKey is LOEZIFYFTPMHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40/c1-29-10-7-12-35(22-29)36-16-17-42-45(28-36)47(39-26-33(5)21-34(6)27-39)49-43-15-9-14-41-40(37-13-8-11-30(2)23-37)18-19-44(48(41)43)50(49)46(42)38-24-31(3)20-32(4)25-38/h7-28H,1-6H3.
What are the key properties of 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene?
7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene has a molecular weight of 640.87 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene is sourced from PubChem (CID 157207243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).