3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene

C50H32 — CID 58390159

IUPAC3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1cc2c3c(c(C)ccc3c1)-c1ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc1-2
InChIInChI=1S/C50H32/c1-29-26-34-21-20-30(2)44-39-23-22-33(28-42(39)43(27-29)47(34)44)35-24-25-41-48-36(35)18-11-19-40(48)49-45(31-12-5-3-6-13-31)37-16-9-10-17-38(37)46(50(41)49)32-14-7-4-8-15-32/h3-28H,1-2H3
InChIKeyVFNYRNSDPVNCRH-UHFFFAOYSA-N
MW632.81 g/mol
LogP14.06
Rot. Bonds3

About 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene

3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58390159) has the molecular formula C50H32 and a molecular weight of 632.81 g/mol. Its IUPAC name is 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58390159
Molecular FormulaC50H32
Molecular Weight632.81 g/mol
Exact Mass632.25
IUPAC Name3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1cc2c3c(c(C)ccc3c1)-c1ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc1-2
InChIInChI=1S/C50H32/c1-29-26-34-21-20-30(2)44-39-23-22-33(28-42(39)43(27-29)47(34)44)35-24-25-41-48-36(35)18-11-19-40(48)49-45(31-12-5-3-6-13-31)37-16-9-10-17-38(37)46(50(41)49)32-14-7-4-8-15-32/h3-28H,1-2H3
InChIKeyVFNYRNSDPVNCRH-UHFFFAOYSA-N
XLogP14.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390194
7,8,9,10-tetraphenyl-3-[10-(7,8,9,10-tetraphenylfluoranthen-3-yl)anthracen-9-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[4-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-1-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[6-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 161027167
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
CID 123722611
7,8,9,10-tetraphenyl-3-[7-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 59805110
5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline
CID 144604884
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-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (CID 58390159) is 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is Cc1cc2c3c(c(C)ccc3c1)-c1ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc1-2.
What is the InChIKey of 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is VFNYRNSDPVNCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32/c1-29-26-34-21-20-30(2)44-39-23-22-33(28-42(39)43(27-29)47(34)44)35-24-25-41-48-36(35)18-11-19-40(48)49-45(31-12-5-3-6-13-31)37-16-9-10-17-38(37)46(50(41)49)32-14-7-4-8-15-32/h3-28H,1-2H3.
What are the key properties of 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 632.81 g/mol, XLogP of 14.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58390159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).