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

C53H38 — CID 58390194

IUPAC3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1ccc2cc(C(C)(C)C)cc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3
InChIInChI=1S/C53H38/c1-31-22-23-35-28-36(53(2,3)4)30-45-44-29-34(24-25-41(44)46(31)49(35)45)37-26-27-43-50-38(37)20-13-21-42(50)51-47(32-14-7-5-8-15-32)39-18-11-12-19-40(39)48(52(43)51)33-16-9-6-10-17-33/h5-30H,1-4H3
InChIKeyGOHTUWXBXPGDCN-UHFFFAOYSA-N
MW674.89 g/mol
LogP15.05
Rot. Bonds3

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

3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58390194) has the molecular formula C53H38 and a molecular weight of 674.89 g/mol. Its IUPAC name is 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58390194
Molecular FormulaC53H38
Molecular Weight674.89 g/mol
Exact Mass674.30
IUPAC Name3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1ccc2cc(C(C)(C)C)cc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3
InChIInChI=1S/C53H38/c1-31-22-23-35-28-36(53(2,3)4)30-45-44-29-34(24-25-41(44)46(31)49(35)45)37-26-27-43-50-38(37)20-13-21-42(50)51-47(32-14-7-5-8-15-32)39-18-11-12-19-40(39)48(52(43)51)33-16-9-6-10-17-33/h5-30H,1-4H3
InChIKeyGOHTUWXBXPGDCN-UHFFFAOYSA-N
XLogP15.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390159
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
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
7,8,9,10-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-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

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (CID 58390194) is 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is Cc1ccc2cc(C(C)(C)C)cc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3.
What is the InChIKey of 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is GOHTUWXBXPGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38/c1-31-22-23-35-28-36(53(2,3)4)30-45-44-29-34(24-25-41(44)46(31)49(35)45)37-26-27-43-50-38(37)20-13-21-42(50)51-47(32-14-7-5-8-15-32)39-18-11-12-19-40(39)48(52(43)51)33-16-9-6-10-17-33/h5-30H,1-4H3.
What are the key properties of 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 674.89 g/mol, XLogP of 15.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58390194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).