3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole

C55H56F6N2S2 — CID 102160454

IUPAC3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
SMILESCc1sc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C1=C(c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C55H56F6N2S2/c1-29-35(27-45(64-29)62-41-19-15-31(49(3,4)5)23-37(41)38-24-32(50(6,7)8)16-20-42(38)62)47-48(54(58,59)55(60,61)53(47,56)57)36-28-46(65-30(36)2)63-43-21-17-33(51(9,10)11)25-39(43)40-26-34(52(12,13)14)18-22-44(40)63/h15-28H,1-14H3
InChIKeySOGBCOCAIYBVKP-UHFFFAOYSA-N
MW923.19 g/mol
LogP17.64
Rot. Bonds4

About 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole

3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole (PubChem CID 102160454) has the molecular formula C55H56F6N2S2 and a molecular weight of 923.19 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
PubChem CID102160454
Molecular FormulaC55H56F6N2S2
Molecular Weight923.19 g/mol
Exact Mass922.38
IUPAC Name3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole
SMILESCc1sc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C1=C(c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C55H56F6N2S2/c1-29-35(27-45(64-29)62-41-19-15-31(49(3,4)5)23-37(41)38-24-32(50(6,7)8)16-20-42(38)62)47-48(54(58,59)55(60,61)53(47,56)57)36-28-46(65-30(36)2)63-43-21-17-33(51(9,10)11)25-39(43)40-26-34(52(12,13)14)18-22-44(40)63/h15-28H,1-14H3
InChIKeySOGBCOCAIYBVKP-UHFFFAOYSA-N
XLogP17.64
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.19
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole (CID 102160454) is 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-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 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole is Cc1sc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C1=C(c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
The InChIKey is SOGBCOCAIYBVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F6N2S2/c1-29-35(27-45(64-29)62-41-19-15-31(49(3,4)5)23-37(41)38-24-32(50(6,7)8)16-20-42(38)62)47-48(54(58,59)55(60,61)53(47,56)57)36-28-46(65-30(36)2)63-43-21-17-33(51(9,10)11)25-39(43)40-26-34(52(12,13)14)18-22-44(40)63/h15-28H,1-14H3.
What are the key properties of 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole?
3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole has a molecular weight of 923.19 g/mol, XLogP of 17.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-[2-[5-(3,6-ditert-butylcarbazol-9-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]carbazole is sourced from PubChem (CID 102160454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).