2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione

C32H22O2S2 — CID 101124465

IUPAC2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H22O2S2/c1-19-25(17-27(35-19)21-11-5-3-6-12-21)29-30(32(34)24-16-10-9-15-23(24)31(29)33)26-18-28(36-20(26)2)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyQIRQHWRFROTGEI-UHFFFAOYSA-N
MW502.66 g/mol
LogP8.75
Rot. Bonds4

About 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione

2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione (PubChem CID 101124465) has the molecular formula C32H22O2S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
PubChem CID101124465
Molecular FormulaC32H22O2S2
Molecular Weight502.66 g/mol
Exact Mass502.11
IUPAC Name2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H22O2S2/c1-19-25(17-27(35-19)21-11-5-3-6-12-21)29-30(32(34)24-16-10-9-15-23(24)31(29)33)26-18-28(36-20(26)2)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyQIRQHWRFROTGEI-UHFFFAOYSA-N
XLogP8.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione
CID 101124466
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
5-phenyl-3-[2-(5-phenyl-2-propan-2-ylthiophen-3-yl)phenyl]-2-propan-2-ylthiophene
CID 153324384
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenta-1,3-dien-1-yl]-5-phenylthiophene
CID 59420001
3-[3,3,4,4,5,5-hexafluoro-2-[5-[5-[5-[5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102279973
3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde
CID 59420013
2-methyl-3-phenylinden-1-one
CID 2750462
2-phenylcyclopenta[b]thiophen-4-one
CID 175578441
3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102577266
2-methyl-5-phenyl-3-(4,4,5,5-tetrafluoro-2-methylcyclopenten-1-yl)thiophene
CID 143334929
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione?
The IUPAC name of 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione (CID 101124465) is 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione?
The InChIKey is QIRQHWRFROTGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O2S2/c1-19-25(17-27(35-19)21-11-5-3-6-12-21)29-30(32(34)24-16-10-9-15-23(24)31(29)33)26-18-28(36-20(26)2)22-13-7-4-8-14-22/h3-18H,1-2H3.
What are the key properties of 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione?
2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione has a molecular weight of 502.66 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 101124465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).