2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene

C27H30S — CID 143404763

IUPAC2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene
SMILESCCCCC(CC)Cc1c(-c2cccs2)c2ccc(C)cc2c2ccccc12
InChIInChI=1S/C27H30S/c1-4-6-10-20(5-2)18-25-22-12-8-7-11-21(22)24-17-19(3)14-15-23(24)27(25)26-13-9-16-28-26/h7-9,11-17,20H,4-6,10,18H2,1-3H3
InChIKeyISYDLSKRSQZXSU-UHFFFAOYSA-N
MW386.60 g/mol
LogP8.79
Rot. Bonds7

About 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene

2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene (PubChem CID 143404763) has the molecular formula C27H30S and a molecular weight of 386.60 g/mol. Its IUPAC name is 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene.

Molecular Properties

Compound Name2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene
PubChem CID143404763
Molecular FormulaC27H30S
Molecular Weight386.60 g/mol
Exact Mass386.21
IUPAC Name2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene
SMILESCCCCC(CC)Cc1c(-c2cccs2)c2ccc(C)cc2c2ccccc12
InChIInChI=1S/C27H30S/c1-4-6-10-20(5-2)18-25-22-12-8-7-11-21(22)24-17-19(3)14-15-23(24)27(25)26-13-9-16-28-26/h7-9,11-17,20H,4-6,10,18H2,1-3H3
InChIKeyISYDLSKRSQZXSU-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(2-ethylhexyl)-2-methyl-10-(4-methylphenyl)phenanthrene
CID 143125709
6-[4,8-bis(2-ethylhexyl)-6-methylnaphthalen-2-yl]-12-methylchrysene
CID 123741523
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
2,7-dimethyltriphenylene
CID 23261750
5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 137481361
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102135072
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
CID 102360238

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene?
The IUPAC name of 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene (CID 143404763) is 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene.
What is the SMILES notation for 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene?
The canonical SMILES for 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene is CCCCC(CC)Cc1c(-c2cccs2)c2ccc(C)cc2c2ccccc12.
What is the InChIKey of 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene?
The InChIKey is ISYDLSKRSQZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30S/c1-4-6-10-20(5-2)18-25-22-12-8-7-11-21(22)24-17-19(3)14-15-23(24)27(25)26-13-9-16-28-26/h7-9,11-17,20H,4-6,10,18H2,1-3H3.
What are the key properties of 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene?
2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene has a molecular weight of 386.60 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene is sourced from PubChem (CID 143404763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).