7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene

C36H28O2 — CID 71142914

IUPAC7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4cc(C)ccc24)-c2cccc4c(C)ccc-3c24)cc1
InChIInChI=1S/C36H28O2/c1-21-8-18-28-31(20-21)33(24-12-16-26(38-4)17-13-24)35-29-7-5-6-27-22(2)9-19-30(34(27)29)36(35)32(28)23-10-14-25(37-3)15-11-23/h5-20H,1-4H3
InChIKeyHFSRMOHDIPVZSD-UHFFFAOYSA-N
MW492.62 g/mol
LogP9.61
Rot. Bonds4

About 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene

7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene (PubChem CID 71142914) has the molecular formula C36H28O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene
PubChem CID71142914
Molecular FormulaC36H28O2
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4cc(C)ccc24)-c2cccc4c(C)ccc-3c24)cc1
InChIInChI=1S/C36H28O2/c1-21-8-18-28-31(20-21)33(24-12-16-26(38-4)17-13-24)35-29-7-5-6-27-22(2)9-19-30(34(27)29)36(35)32(28)23-10-14-25(37-3)15-11-23/h5-20H,1-4H3
InChIKeyHFSRMOHDIPVZSD-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,12-bis(4-fluorophenyl)-3,9-dimethylbenzo[k]fluoranthene
CID 71142912
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931
9-(4-methoxyphenyl)-3,5-dimethylphenanthrene
CID 132819280
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
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
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
CID 157207243
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
CID 123722611
7,12-bis(3,5-dimethylphenyl)-3,9-dimethylbenzo[k]fluoranthene;7,12-bis(3,5-dimethylphenyl)-4,9-dimethylbenzo[k]fluoranthene;4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-bis(4-methylphenyl)fluorene;2-methoxy-3,7,8-trimethyldibenzofuran
CID 161339997

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene?
The IUPAC name of 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene (CID 71142914) is 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene is COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4cc(C)ccc24)-c2cccc4c(C)ccc-3c24)cc1.
What is the InChIKey of 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene?
The InChIKey is HFSRMOHDIPVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O2/c1-21-8-18-28-31(20-21)33(24-12-16-26(38-4)17-13-24)35-29-7-5-6-27-22(2)9-19-30(34(27)29)36(35)32(28)23-10-14-25(37-3)15-11-23/h5-20H,1-4H3.
What are the key properties of 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene?
7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene has a molecular weight of 492.62 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene is sourced from PubChem (CID 71142914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).