7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene

C44H30O2 — CID 71105856

IUPAC7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4ccccc24)-c2ccc(-c4ccc5ccccc5c4)c4cccc-3c24)cc1
InChIInChI=1S/C44H30O2/c1-45-32-20-16-28(17-21-32)40-36-10-5-6-11-37(36)41(29-18-22-33(46-2)23-19-29)44-39-25-24-34(35-12-7-13-38(42(35)39)43(40)44)31-15-14-27-8-3-4-9-30(27)26-31/h3-26H,1-2H3
InChIKeyJHDJDLMVCGPDIH-UHFFFAOYSA-N
MW590.72 g/mol
LogP11.81
Rot. Bonds5

About 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene

7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene (PubChem CID 71105856) has the molecular formula C44H30O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
PubChem CID71105856
Molecular FormulaC44H30O2
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4ccccc24)-c2ccc(-c4ccc5ccccc5c4)c4cccc-3c24)cc1
InChIInChI=1S/C44H30O2/c1-45-32-20-16-28(17-21-32)40-36-10-5-6-11-37(36)41(29-18-22-33(46-2)23-19-29)44-39-25-24-34(35-12-7-13-38(42(35)39)43(40)44)31-15-14-27-8-3-4-9-30(27)26-31/h3-26H,1-2H3
InChIKeyJHDJDLMVCGPDIH-UHFFFAOYSA-N
XLogP11.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
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
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
9,10-bis(4-methoxyphenyl)-2-naphthalen-1-yl-6-naphthalen-2-ylanthracene
CID 59002245
7,8,9,10-tetraphenyl-3-[7-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 59805110
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
methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
CID 142347605
9-[6-(4,5-diphenylnaphthalen-1-yl)naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 123216582
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
3-(6-naphthalen-2-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 166019533

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene?
The IUPAC name of 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene (CID 71105856) is 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene is COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4ccccc24)-c2ccc(-c4ccc5ccccc5c4)c4cccc-3c24)cc1.
What is the InChIKey of 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene?
The InChIKey is JHDJDLMVCGPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2/c1-45-32-20-16-28(17-21-32)40-36-10-5-6-11-37(36)41(29-18-22-33(46-2)23-19-29)44-39-25-24-34(35-12-7-13-38(42(35)39)43(40)44)31-15-14-27-8-3-4-9-30(27)26-31/h3-26H,1-2H3.
What are the key properties of 7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene?
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene has a molecular weight of 590.72 g/mol, XLogP of 11.81, 5 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-naphthalen-2-ylbenzo[k]fluoranthene is sourced from PubChem (CID 71105856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).