9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole

C45H36F6N2O2S2 — CID 102042230

IUPAC9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole
SMILESCCn1c2ccc(OC)cc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6cc(OC)ccc6n7CC)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)ccc21
InChIInChI=1S/C45H36F6N2O2S2/c1-7-52-35-13-9-25(17-31(35)33-19-27(54-5)11-15-37(33)52)39-21-29(23(3)56-39)41-42(44(48,49)45(50,51)43(41,46)47)30-22-40(57-24(30)4)26-10-14-36-32(18-26)34-20-28(55-6)12-16-38(34)53(36)8-2/h9-22H,7-8H2,1-6H3
InChIKeyORRYROSEEOIPBZ-UHFFFAOYSA-N
MW814.92 g/mol
LogP13.86
Rot. Bonds8

About 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole

9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole (PubChem CID 102042230) has the molecular formula C45H36F6N2O2S2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole.

Molecular Properties

Compound Name9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole
PubChem CID102042230
Molecular FormulaC45H36F6N2O2S2
Molecular Weight814.92 g/mol
Exact Mass814.21
IUPAC Name9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole
SMILESCCn1c2ccc(OC)cc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6cc(OC)ccc6n7CC)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)ccc21
InChIInChI=1S/C45H36F6N2O2S2/c1-7-52-35-13-9-25(17-31(35)33-19-27(54-5)11-15-37(33)52)39-21-29(23(3)56-39)41-42(44(48,49)45(50,51)43(41,46)47)30-22-40(57-24(30)4)26-10-14-36-32(18-26)34-20-28(55-6)12-16-38(34)53(36)8-2/h9-22H,7-8H2,1-6H3
InChIKeyORRYROSEEOIPBZ-UHFFFAOYSA-N
XLogP13.86
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole with MolForge

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Related Compounds

5-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142368
1,2-Dimethyl-3-[2-[2-methyl-5-(3-methoxyphenyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496346
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
CID 102496348
3-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 102531509
Benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
CID 139122278
difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
CID 139250076
3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 20776478
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-3,5-dimethylthiophene-2-carbonitrile
CID 60198874
3-Dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole
CID 71009774
1,1'-Dibenzyl-3-(trifluoromethylsulfonyl)-5,5'-dimethoxy-2,2'-bi[1H-indole]
CID 71715689
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
CID 72793434
3-[2-[2,4-Dimethyl-5-[4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 73708385

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole?
The IUPAC name of 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole (CID 102042230) is 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole.
What is the SMILES notation for 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole?
The canonical SMILES for 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole is CCn1c2ccc(OC)cc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6cc(OC)ccc6n7CC)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)ccc21.
What is the InChIKey of 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole?
The InChIKey is ORRYROSEEOIPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N2O2S2/c1-7-52-35-13-9-25(17-31(35)33-19-27(54-5)11-15-37(33)52)39-21-29(23(3)56-39)41-42(44(48,49)45(50,51)43(41,46)47)30-22-40(57-24(30)4)26-10-14-36-32(18-26)34-20-28(55-6)12-16-38(34)53(36)8-2/h9-22H,7-8H2,1-6H3.
What are the key properties of 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole?
9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole has a molecular weight of 814.92 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole is sourced from PubChem (CID 102042230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).