2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene

C38H52S2 — CID 101341732

IUPAC2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene
SMILESCCCCCCc1ccsc1-c1cc(C(C)(C)C)cc2c(-c3sccc3CCCCCC)cc(C(C)(C)C)cc12
InChIInChI=1S/C38H52S2/c1-9-11-13-15-17-27-19-21-39-35(27)33-25-29(37(3,4)5)24-32-31(33)23-30(38(6,7)8)26-34(32)36-28(20-22-40-36)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3
InChIKeyZXRQWVMRVFZSIT-UHFFFAOYSA-N
MW572.97 g/mol
LogP13.14
Rot. Bonds12

About 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene

2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene (PubChem CID 101341732) has the molecular formula C38H52S2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene.

Molecular Properties

Compound Name2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene
PubChem CID101341732
Molecular FormulaC38H52S2
Molecular Weight572.97 g/mol
Exact Mass572.35
IUPAC Name2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene
SMILESCCCCCCc1ccsc1-c1cc(C(C)(C)C)cc2c(-c3sccc3CCCCCC)cc(C(C)(C)C)cc12
InChIInChI=1S/C38H52S2/c1-9-11-13-15-17-27-19-21-39-35(27)33-25-29(37(3,4)5)24-32-31(33)23-30(38(6,7)8)26-34(32)36-28(20-22-40-36)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3
InChIKeyZXRQWVMRVFZSIT-UHFFFAOYSA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 513.14
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

3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
CID 141269539
3-hexadecyl-2-phenylthiophene
CID 101022658
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
2,3-didodecylthiophene
CID 66897470
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene?
The IUPAC name of 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene (CID 101341732) is 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene.
What is the SMILES notation for 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene?
The canonical SMILES for 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene is CCCCCCc1ccsc1-c1cc(C(C)(C)C)cc2c(-c3sccc3CCCCCC)cc(C(C)(C)C)cc12.
What is the InChIKey of 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene?
The InChIKey is ZXRQWVMRVFZSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52S2/c1-9-11-13-15-17-27-19-21-39-35(27)33-25-29(37(3,4)5)24-32-31(33)23-30(38(6,7)8)26-34(32)36-28(20-22-40-36)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3.
What are the key properties of 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene?
2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene has a molecular weight of 572.97 g/mol, XLogP of 13.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene is sourced from PubChem (CID 101341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).