5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene

C44H32 — CID 143708183

IUPAC5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
SMILESC=C(/C=C(/C)c1ccccc1C)c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C44H32/c1-28-15-10-11-21-35(28)30(3)25-29(2)34-26-33-20-14-24-38-40(33)39(27-34)44-42(32-18-8-5-9-19-32)37-23-13-12-22-36(37)41(43(38)44)31-16-6-4-7-17-31/h4-27H,2H2,1,3H3/b30-25-
InChIKeyBTLSPIVYNHFJCJ-JVCXMKTPSA-N
MW560.74 g/mol
LogP12.40
Rot. Bonds5

About 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene

5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 143708183) has the molecular formula C44H32 and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
PubChem CID143708183
Molecular FormulaC44H32
Molecular Weight560.74 g/mol
Exact Mass560.25
IUPAC Name5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
SMILESC=C(/C=C(/C)c1ccccc1C)c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C44H32/c1-28-15-10-11-21-35(28)30(3)25-29(2)34-26-33-20-14-24-38-40(33)39(27-34)44-42(32-18-8-5-9-19-32)37-23-13-12-22-36(37)41(43(38)44)31-16-6-4-7-17-31/h4-27H,2H2,1,3H3/b30-25-
InChIKeyBTLSPIVYNHFJCJ-JVCXMKTPSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-methyl-7,12-diphenylbenzo[k]fluoranthene
CID 154225816
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
CID 145465538
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
7-chloro-12-phenylbenzo[k]fluoranthene
CID 15211989
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
3-[(9Z)-1-methyl-9-(2-methylprop-2-enylidene)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708185
4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
CID 145023526
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
1-methyl-5-[(2E,4Z,6Z)-4-(2-phenylprop-2-enylidene)nona-2,6,8-trien-2-yl]naphthalene
CID 144969308
1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3,4-dimethylisoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)isoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methyl-4-phenylisoquinoline
CID 158212158

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene (CID 143708183) is 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene is C=C(/C=C(/C)c1ccccc1C)c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is BTLSPIVYNHFJCJ-JVCXMKTPSA-N. The full InChI is InChI=1S/C44H32/c1-28-15-10-11-21-35(28)30(3)25-29(2)34-26-33-20-14-24-38-40(33)39(27-34)44-42(32-18-8-5-9-19-32)37-23-13-12-22-36(37)41(43(38)44)31-16-6-4-7-17-31/h4-27H,2H2,1,3H3/b30-25-.
What are the key properties of 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 560.74 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 143708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).