1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

C37H32N2O3S2 — CID 102498415

IUPAC1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(-n2c3ccccc3c3cccc(N4C(=O)C(c5c(C)sc(C)c5C)=C(c5c(C)sc(C)c5C)C4=O)c32)cc1
InChIInChI=1S/C37H32N2O3S2/c1-19-21(3)43-23(5)31(19)33-34(32-20(2)22(4)44-24(32)6)37(41)39(36(33)40)30-14-10-12-28-27-11-8-9-13-29(27)38(35(28)30)25-15-17-26(42-7)18-16-25/h8-18H,1-7H3
InChIKeyISXGJHXFDBRHEQ-UHFFFAOYSA-N
MW616.81 g/mol
LogP9.25
Rot. Bonds5

About 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (PubChem CID 102498415) has the molecular formula C37H32N2O3S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
PubChem CID102498415
Molecular FormulaC37H32N2O3S2
Molecular Weight616.81 g/mol
Exact Mass616.19
IUPAC Name1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(-n2c3ccccc3c3cccc(N4C(=O)C(c5c(C)sc(C)c5C)=C(c5c(C)sc(C)c5C)C4=O)c32)cc1
InChIInChI=1S/C37H32N2O3S2/c1-19-21(3)43-23(5)31(19)33-34(32-20(2)22(4)44-24(32)6)37(41)39(36(33)40)30-14-10-12-28-27-11-8-9-13-29(27)38(35(28)30)25-15-17-26(42-7)18-16-25/h8-18H,1-7H3
InChIKeyISXGJHXFDBRHEQ-UHFFFAOYSA-N
XLogP9.25
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 139250900
(Z)-2-cyano-3-[5-[5-[1-(4-methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89670065
(E)-2-cyano-3-[5-[5-[5-[1-(4-methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89670069
5-[5-[5-[1-(4-Methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 89670070
1-(4-Methoxyphenyl)-2-phenyl-3-(5-thiophen-2-ylthiophen-2-yl)indole
CID 118026649
5-[5-[1-(4-Methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 118026651
methyl (2Z)-2-[4-tert-butyl-5-[[5-[5-[1-(4-methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-thiazol-2-ylidene]-2-cyanoacetate
CID 118026652

Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (CID 102498415) is 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is COc1ccc(-n2c3ccccc3c3cccc(N4C(=O)C(c5c(C)sc(C)c5C)=C(c5c(C)sc(C)c5C)C4=O)c32)cc1.
What is the InChIKey of 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The InChIKey is ISXGJHXFDBRHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O3S2/c1-19-21(3)43-23(5)31(19)33-34(32-20(2)22(4)44-24(32)6)37(41)39(36(33)40)30-14-10-12-28-27-11-8-9-13-29(27)38(35(28)30)25-15-17-26(42-7)18-16-25/h8-18H,1-7H3.
What are the key properties of 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione has a molecular weight of 616.81 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 102498415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).