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

C47H36F6N2S2 — CID 123904322

IUPAC9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3ccc(SC)c(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)ccc5SC)C(F)(F)C(F)(F)C4(F)F)c3)ccc21
InChIInChI=1S/C47H36F6N2S2/c1-5-54-37-13-9-7-11-31(37)33-23-27(15-19-39(33)54)29-17-21-41(56-3)35(25-29)43-44(46(50,51)47(52,53)45(43,48)49)36-26-30(18-22-42(36)57-4)28-16-20-40-34(24-28)32-12-8-10-14-38(32)55(40)6-2/h7-26H,5-6H2,1-4H3
InChIKeyDIZXSXZJUFHOPF-UHFFFAOYSA-N
MW806.94 g/mol
LogP14.55
Rot. Bonds8

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

9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole (PubChem CID 123904322) has the molecular formula C47H36F6N2S2 and a molecular weight of 806.94 g/mol. Its IUPAC name is 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole
PubChem CID123904322
Molecular FormulaC47H36F6N2S2
Molecular Weight806.94 g/mol
Exact Mass806.22
IUPAC Name9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3ccc(SC)c(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)ccc5SC)C(F)(F)C(F)(F)C4(F)F)c3)ccc21
InChIInChI=1S/C47H36F6N2S2/c1-5-54-37-13-9-7-11-31(37)33-23-27(15-19-39(33)54)29-17-21-41(56-3)35(25-29)43-44(46(50,51)47(52,53)45(43,48)49)36-26-30(18-22-42(36)57-4)28-16-20-40-34(24-28)32-12-8-10-14-38(32)55(40)6-2/h7-26H,5-6H2,1-4H3
InChIKeyDIZXSXZJUFHOPF-UHFFFAOYSA-N
XLogP14.55
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole?
The IUPAC name of 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) is 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole.
What is the SMILES notation for 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole?
The canonical SMILES for 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole is CCn1c2ccccc2c2cc(-c3ccc(SC)c(C4=C(c5cc(-c6ccc7c(c6)c6ccccc6n7CC)ccc5SC)C(F)(F)C(F)(F)C4(F)F)c3)ccc21.
What is the InChIKey of 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole?
The InChIKey is DIZXSXZJUFHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F6N2S2/c1-5-54-37-13-9-7-11-31(37)33-23-27(15-19-39(33)54)29-17-21-41(56-3)35(25-29)43-44(46(50,51)47(52,53)45(43,48)49)36-26-30(18-22-42(36)57-4)28-16-20-40-34(24-28)32-12-8-10-14-38(32)55(40)6-2/h7-26H,5-6H2,1-4H3.
What are the key properties of 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole?
9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole has a molecular weight of 806.94 g/mol, XLogP of 14.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole is sourced from PubChem (CID 123904322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).