5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

C55H52F2N2S2 — CID 58500649

IUPAC5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C55H52F2N2S2/c1-5-7-9-17-31-55(32-18-10-8-6-2)42-33-35(3)23-26-40(42)41-27-25-39(34-43(41)55)44-29-30-46(61-44)48-50(57)49(56)47(45-28-24-36(4)60-45)53-54(48)59-52(38-21-15-12-16-22-38)51(58-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3
InChIKeyRXRPLMDQUVTECO-UHFFFAOYSA-N
MW843.16 g/mol
LogP17.19
Rot. Bonds15

About 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500649) has the molecular formula C55H52F2N2S2 and a molecular weight of 843.16 g/mol. Its IUPAC name is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
PubChem CID58500649
Molecular FormulaC55H52F2N2S2
Molecular Weight843.16 g/mol
Exact Mass842.35
IUPAC Name5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C55H52F2N2S2/c1-5-7-9-17-31-55(32-18-10-8-6-2)42-33-35(3)23-26-40(42)41-27-25-39(34-43(41)55)44-29-30-46(61-44)48-50(57)49(56)47(45-28-24-36(4)60-45)53-54(48)59-52(38-21-15-12-16-22-38)51(58-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3
InChIKeyRXRPLMDQUVTECO-UHFFFAOYSA-N
XLogP17.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500649) is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is RXRPLMDQUVTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52F2N2S2/c1-5-7-9-17-31-55(32-18-10-8-6-2)42-33-35(3)23-26-40(42)41-27-25-39(34-43(41)55)44-29-30-46(61-44)48-50(57)49(56)47(45-28-24-36(4)60-45)53-54(48)59-52(38-21-15-12-16-22-38)51(58-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3.
What are the key properties of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 843.16 g/mol, XLogP of 17.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).