2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene

C46H46S4 — CID 145347045

IUPAC2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene
SMILESCCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(CC)s3)c3cc(C)cc4c(-c5ccc(C(C)(C)CC)s5)c(-c5ccc(CC)s5)c(c1)c2c34
InChIInChI=1S/C46H46S4/c1-9-27-24-33-41-34(25-27)45(37-19-16-30(12-4)49-37)43(38-20-21-39(50-38)46(7,8)13-5)32-23-26(6)22-31(40(32)41)42(35-17-14-28(10-2)47-35)44(33)36-18-15-29(11-3)48-36/h14-25H,9-13H2,1-8H3
InChIKeyBRCAHDUVXTVKMG-UHFFFAOYSA-N
MW727.14 g/mol
LogP15.74
Rot. Bonds10

About 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene

2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene (PubChem CID 145347045) has the molecular formula C46H46S4 and a molecular weight of 727.14 g/mol. Its IUPAC name is 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene.

Molecular Properties

Compound Name2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene
PubChem CID145347045
Molecular FormulaC46H46S4
Molecular Weight727.14 g/mol
Exact Mass726.25
IUPAC Name2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene
SMILESCCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(CC)s3)c3cc(C)cc4c(-c5ccc(C(C)(C)CC)s5)c(-c5ccc(CC)s5)c(c1)c2c34
InChIInChI=1S/C46H46S4/c1-9-27-24-33-41-34(25-27)45(37-19-16-30(12-4)49-37)43(38-20-21-39(50-38)46(7,8)13-5)32-23-26(6)22-31(40(32)41)42(35-17-14-28(10-2)47-35)44(33)36-18-15-29(11-3)48-36/h14-25H,9-13H2,1-8H3
InChIKeyBRCAHDUVXTVKMG-UHFFFAOYSA-N
XLogP15.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.14
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane
CID 145347032
1-[3-fluoro-2-[5-(2-methylbutan-2-yl)thiophen-2-yl]phenyl]-N,N-dimethylmethanamine
CID 167142520
2-(2-methylbutan-2-yl)-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 129214307
N-ethyl-3-(5-ethylthiophen-2-yl)-3-methylbutan-1-amine
CID 79830389
2-(2,4-dimethylphenyl)-5-ethylthiophene
CID 167264133
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
2,5-diethylthiophene
CID 521294
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
(1S,2R)-1,2-bis(5-ethylthiophen-2-yl)-1,2-diphenylethane-1,2-diol
CID 10694148
2-(5-ethylthiophen-2-yl)-5-methyl-1H-indole-3-carbaldehyde
CID 5238228
2-(5-ethylthiophen-2-yl)-5,7-dimethylimidazo[1,2-a]pyridin-3-amine
CID 114933475

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene?
The IUPAC name of 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene (CID 145347045) is 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene.
What is the SMILES notation for 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene?
The canonical SMILES for 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene is CCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(CC)s3)c3cc(C)cc4c(-c5ccc(C(C)(C)CC)s5)c(-c5ccc(CC)s5)c(c1)c2c34.
What is the InChIKey of 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene?
The InChIKey is BRCAHDUVXTVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46S4/c1-9-27-24-33-41-34(25-27)45(37-19-16-30(12-4)49-37)43(38-20-21-39(50-38)46(7,8)13-5)32-23-26(6)22-31(40(32)41)42(35-17-14-28(10-2)47-35)44(33)36-18-15-29(11-3)48-36/h14-25H,9-13H2,1-8H3.
What are the key properties of 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene?
2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene has a molecular weight of 727.14 g/mol, XLogP of 15.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene is sourced from PubChem (CID 145347045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).