2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene

C34H38S2 — CID 59695623

IUPAC2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc3cc4cc(-c5ccc(CCCCCC)s5)ccc4cc3c2)s1
InChIInChI=1S/C34H38S2/c1-3-5-7-9-11-31-17-19-33(35-31)27-15-13-25-22-30-24-28(16-14-26(30)21-29(25)23-27)34-20-18-32(36-34)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3
InChIKeyLWTJHAZLQUSANM-UHFFFAOYSA-N
MW510.81 g/mol
LogP11.70
Rot. Bonds12

About 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene

2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene (PubChem CID 59695623) has the molecular formula C34H38S2 and a molecular weight of 510.81 g/mol. Its IUPAC name is 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene.

Molecular Properties

Compound Name2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
PubChem CID59695623
Molecular FormulaC34H38S2
Molecular Weight510.81 g/mol
Exact Mass510.24
IUPAC Name2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc3cc4cc(-c5ccc(CCCCCC)s5)ccc4cc3c2)s1
InChIInChI=1S/C34H38S2/c1-3-5-7-9-11-31-17-19-33(35-31)27-15-13-25-22-30-24-28(16-14-26(30)21-29(25)23-27)34-20-18-32(36-34)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3
InChIKeyLWTJHAZLQUSANM-UHFFFAOYSA-N
XLogP11.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium
CID 166611276
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
2-butyl-5-(4-methoxyphenyl)thiophene
CID 101473574
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666
2,5-diheptylthiophene
CID 607114
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene?
The IUPAC name of 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene (CID 59695623) is 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene.
What is the SMILES notation for 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene?
The canonical SMILES for 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene is CCCCCCc1ccc(-c2ccc3cc4cc(-c5ccc(CCCCCC)s5)ccc4cc3c2)s1.
What is the InChIKey of 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene?
The InChIKey is LWTJHAZLQUSANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38S2/c1-3-5-7-9-11-31-17-19-33(35-31)27-15-13-25-22-30-24-28(16-14-26(30)21-29(25)23-27)34-20-18-32(36-34)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3.
What are the key properties of 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene?
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene has a molecular weight of 510.81 g/mol, XLogP of 11.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene is sourced from PubChem (CID 59695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).