9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole

C43H32F6N2S2 — CID 102047352

IUPAC9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)ccc21
InChIInChI=1S/C43H32F6N2S2/c1-5-50-33-13-9-7-11-27(33)31-19-25(15-17-35(31)50)37-21-29(23(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)30-22-38(53-24(30)4)26-16-18-36-32(20-26)28-12-8-10-14-34(28)51(36)6-2/h7-22H,5-6H2,1-4H3
InChIKeyXHMCQBFJGGFLIK-UHFFFAOYSA-N
MW754.87 g/mol
LogP13.85
Rot. Bonds6

About 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole

9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole (PubChem CID 102047352) has the molecular formula C43H32F6N2S2 and a molecular weight of 754.87 g/mol. Its IUPAC name is 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
PubChem CID102047352
Molecular FormulaC43H32F6N2S2
Molecular Weight754.87 g/mol
Exact Mass754.19
IUPAC Name9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)ccc21
InChIInChI=1S/C43H32F6N2S2/c1-5-50-33-13-9-7-11-27(33)31-19-25(15-17-35(31)50)37-21-29(23(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)30-22-38(53-24(30)4)26-16-18-36-32(20-26)28-12-8-10-14-34(28)51(36)6-2/h7-22H,5-6H2,1-4H3
InChIKeyXHMCQBFJGGFLIK-UHFFFAOYSA-N
XLogP13.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
1,2-Bis[2-(benzothiazol-2-yl)benzothiophen-3-yl]hexafluorocyclopentene
CID 88121203
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
[9-Ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
CID 138753191
CID 138376572
CID 138376572
2-[5-(3,6-Ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
CID 102218225
1,2-Dimethyl-3-[2-(2-methyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496349
9-Ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole
CID 123904322
5,6-Bis(9-(2-decyltetradecyl)-6-fluoro-9h-carbazol-3-yl)naphtho[2,1-b:3,4-b']dithiophene
CID 134822632
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
2-(9-Ethylcarbazol-3-yl)-5-fluoro-1,3-benzothiazole
CID 155929739

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The IUPAC name of 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole (CID 102047352) is 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole.
What is the SMILES notation for 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The canonical SMILES for 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole is CCn1c2ccccc2c2cc(-c3cc(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)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-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The InChIKey is XHMCQBFJGGFLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6N2S2/c1-5-50-33-13-9-7-11-27(33)31-19-25(15-17-35(31)50)37-21-29(23(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)30-22-38(53-24(30)4)26-16-18-36-32(20-26)28-12-8-10-14-34(28)51(36)6-2/h7-22H,5-6H2,1-4H3.
What are the key properties of 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole has a molecular weight of 754.87 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[4-[2-[5-(9-ethylcarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole is sourced from PubChem (CID 102047352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).