1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

C37H32N2O2S2 — CID 102498412

IUPAC1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3cccc4c5ccccc5n(Cc5ccccc5)c34)C2=O)c1C
InChIInChI=1S/C37H32N2O2S2/c1-20-22(3)42-24(5)31(20)33-34(32-21(2)23(4)43-25(32)6)37(41)39(36(33)40)30-18-12-16-28-27-15-10-11-17-29(27)38(35(28)30)19-26-13-8-7-9-14-26/h7-18H,19H2,1-6H3
InChIKeyKYJSSSSNBYDCBP-UHFFFAOYSA-N
MW600.81 g/mol
LogP9.30
Rot. Bonds5

About 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (PubChem CID 102498412) has the molecular formula C37H32N2O2S2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
PubChem CID102498412
Molecular FormulaC37H32N2O2S2
Molecular Weight600.81 g/mol
Exact Mass600.19
IUPAC Name1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3cccc4c5ccccc5n(Cc5ccccc5)c34)C2=O)c1C
InChIInChI=1S/C37H32N2O2S2/c1-20-22(3)42-24(5)31(20)33-34(32-21(2)23(4)43-25(32)6)37(41)39(36(33)40)30-18-12-16-28-27-15-10-11-17-29(27)38(35(28)30)19-26-13-8-7-9-14-26/h7-18H,19H2,1-6H3
InChIKeyKYJSSSSNBYDCBP-UHFFFAOYSA-N
XLogP9.30
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
CID 102498415
7-benzyl-5-methoxyindolo[2,3-c]quinolin-6-one
CID 122401287
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
CID 101396833
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
10-benzyl-[1]benzothiolo[3,2-b]indole
CID 71481554
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
CID 142323947
1,3-dibenzylphenanthro[9,10-d]imidazol-2-one
CID 11509882
1-benzyl-3-(1-hexyl-2-methylindol-3-yl)-4-(2-methyl-1-propylindol-3-yl)pyrrole-2,5-dione
CID 11250062

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (CID 102498412) is 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3cccc4c5ccccc5n(Cc5ccccc5)c34)C2=O)c1C.
What is the InChIKey of 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The InChIKey is KYJSSSSNBYDCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O2S2/c1-20-22(3)42-24(5)31(20)33-34(32-21(2)23(4)43-25(32)6)37(41)39(36(33)40)30-18-12-16-28-27-15-10-11-17-29(27)38(35(28)30)19-26-13-8-7-9-14-26/h7-18H,19H2,1-6H3.
What are the key properties of 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione has a molecular weight of 600.81 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 102498412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).