2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole

C48H39F2N3S2 — CID 58500691

IUPAC2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
SMILESCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C48H39F2N3S2/c1-4-5-6-13-26-53-36-27-29(2)18-21-34(36)35-22-20-33(28-37(35)53)38-24-25-40(55-38)42-44(50)43(49)41(39-23-19-30(3)54-39)47-48(42)52-46(32-16-11-8-12-17-32)45(51-47)31-14-9-7-10-15-31/h7-12,14-25,27-28H,4-6,13,26H2,1-3H3
InChIKeyHFWBFBWQVZLUER-UHFFFAOYSA-N
MW759.99 g/mol
LogP14.67
Rot. Bonds10

About 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole

2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole (PubChem CID 58500691) has the molecular formula C48H39F2N3S2 and a molecular weight of 759.99 g/mol. Its IUPAC name is 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole.

Molecular Properties

Compound Name2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
PubChem CID58500691
Molecular FormulaC48H39F2N3S2
Molecular Weight759.99 g/mol
Exact Mass759.26
IUPAC Name2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
SMILESCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C48H39F2N3S2/c1-4-5-6-13-26-53-36-27-29(2)18-21-34(36)35-22-20-33(28-37(35)53)38-24-25-40(55-38)42-44(50)43(49)41(39-23-19-30(3)54-39)47-48(42)52-46(32-16-11-8-12-17-32)45(51-47)31-14-9-7-10-15-31/h7-12,14-25,27-28H,4-6,13,26H2,1-3H3
InChIKeyHFWBFBWQVZLUER-UHFFFAOYSA-N
XLogP14.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 514.67
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 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole?
The IUPAC name of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole (CID 58500691) is 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole.
What is the SMILES notation for 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole?
The canonical SMILES for 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole is CCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole?
The InChIKey is HFWBFBWQVZLUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39F2N3S2/c1-4-5-6-13-26-53-36-27-29(2)18-21-34(36)35-22-20-33(28-37(35)53)38-24-25-40(55-38)42-44(50)43(49)41(39-23-19-30(3)54-39)47-48(42)52-46(32-16-11-8-12-17-32)45(51-47)31-14-9-7-10-15-31/h7-12,14-25,27-28H,4-6,13,26H2,1-3H3.
What are the key properties of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole?
2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole has a molecular weight of 759.99 g/mol, XLogP of 14.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole is sourced from PubChem (CID 58500691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).