5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene

C44H60S2 — CID 70911637

IUPAC5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)ccc2-3)sc1-c1cc(CCCCCC)c(C(C)(C)CC)s1
InChIInChI=1S/C44H60S2/c1-11-14-16-18-20-31-27-38(45-40(31)39-28-32(21-19-17-15-12-2)41(46-39)43(7,8)13-3)30-22-24-34-35-25-23-33(42(4,5)6)29-37(35)44(9,10)36(34)26-30/h22-29H,11-21H2,1-10H3
InChIKeyYUPDVEJIERKYKR-UHFFFAOYSA-N
MW653.10 g/mol
LogP14.68
Rot. Bonds14

About 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene

5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene (PubChem CID 70911637) has the molecular formula C44H60S2 and a molecular weight of 653.10 g/mol. Its IUPAC name is 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
PubChem CID70911637
Molecular FormulaC44H60S2
Molecular Weight653.10 g/mol
Exact Mass652.41
IUPAC Name5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)ccc2-3)sc1-c1cc(CCCCCC)c(C(C)(C)CC)s1
InChIInChI=1S/C44H60S2/c1-11-14-16-18-20-31-27-38(45-40(31)39-28-32(21-19-17-15-12-2)41(46-39)43(7,8)13-3)30-22-24-34-35-25-23-33(42(4,5)6)29-37(35)44(9,10)36(34)26-30/h22-29H,11-21H2,1-10H3
InChIKeyYUPDVEJIERKYKR-UHFFFAOYSA-N
XLogP14.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 88942756
3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
CID 11136835
3-butyl-7-(7-tert-butyl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134294416
9,9-dimethyl-2,7-bis(2-methylbutan-2-yl)fluorene
CID 143017257
1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91187197
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene
CID 123995996
2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene
CID 71163921
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 58419440
N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 58232982
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene (CID 70911637) is 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene is CCCCCCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)ccc2-3)sc1-c1cc(CCCCCC)c(C(C)(C)CC)s1.
What is the InChIKey of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The InChIKey is YUPDVEJIERKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60S2/c1-11-14-16-18-20-31-27-38(45-40(31)39-28-32(21-19-17-15-12-2)41(46-39)43(7,8)13-3)30-22-24-34-35-25-23-33(42(4,5)6)29-37(35)44(9,10)36(34)26-30/h22-29H,11-21H2,1-10H3.
What are the key properties of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene has a molecular weight of 653.10 g/mol, XLogP of 14.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 70911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).