9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole

C61H61F6N3S2 — CID 88981100

IUPAC9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc(C(F)(F)F)c6)c(-c6cccc(C(F)(F)F)c6)nc45)s3)cc21
InChIInChI=1S/C61H61F6N3S2/c1-5-7-9-11-13-15-23-46(24-16-14-12-10-8-6-2)70-51-35-39(3)25-28-47(51)48-29-27-41(38-52(48)70)53-33-34-55(72-53)50-31-30-49(54-32-26-40(4)71-54)58-59(50)69-57(43-20-18-22-45(37-43)61(65,66)67)56(68-58)42-19-17-21-44(36-42)60(62,63)64/h17-22,25-38,46H,5-16,23-24H2,1-4H3
InChIKeyATMLJCBYFLTHOB-UHFFFAOYSA-N
MW1014.30 g/mol
LogP20.89
Rot. Bonds20

About 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole

9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole (PubChem CID 88981100) has the molecular formula C61H61F6N3S2 and a molecular weight of 1014.30 g/mol. Its IUPAC name is 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
PubChem CID88981100
Molecular FormulaC61H61F6N3S2
Molecular Weight1014.30 g/mol
Exact Mass1013.42
IUPAC Name9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc(C(F)(F)F)c6)c(-c6cccc(C(F)(F)F)c6)nc45)s3)cc21
InChIInChI=1S/C61H61F6N3S2/c1-5-7-9-11-13-15-23-46(24-16-14-12-10-8-6-2)70-51-35-39(3)25-28-47(51)48-29-27-41(38-52(48)70)53-33-34-55(72-53)50-31-30-49(54-32-26-40(4)71-54)58-59(50)69-57(43-20-18-22-45(37-43)61(65,66)67)56(68-58)42-19-17-21-44(36-42)60(62,63)64/h17-22,25-38,46H,5-16,23-24H2,1-4H3
InChIKeyATMLJCBYFLTHOB-UHFFFAOYSA-N
XLogP20.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.30
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole?
The IUPAC name of 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole (CID 88981100) is 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole.
What is the SMILES notation for 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole?
The canonical SMILES for 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole is CCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc(C(F)(F)F)c6)c(-c6cccc(C(F)(F)F)c6)nc45)s3)cc21.
What is the InChIKey of 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole?
The InChIKey is ATMLJCBYFLTHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61F6N3S2/c1-5-7-9-11-13-15-23-46(24-16-14-12-10-8-6-2)70-51-35-39(3)25-28-47(51)48-29-27-41(38-52(48)70)53-33-34-55(72-53)50-31-30-49(54-32-26-40(4)71-54)58-59(50)69-57(43-20-18-22-45(37-43)61(65,66)67)56(68-58)42-19-17-21-44(36-42)60(62,63)64/h17-22,25-38,46H,5-16,23-24H2,1-4H3.
What are the key properties of 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole?
9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole has a molecular weight of 1014.30 g/mol, XLogP of 20.89, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 88981100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).