2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C42H24N6S2 — CID 132543255

IUPAC2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCn1c2ccccc2c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc6c7ccccc7n(C)c6c5)s4)s3)cc21
InChIInChI=1S/C42H24N6S2/c1-47-33-9-5-3-7-29(33)31-13-11-25(19-35(31)47)37-15-17-39(49-37)41(27(21-43)22-44)42(28(23-45)24-46)40-18-16-38(50-40)26-12-14-32-30-8-4-6-10-34(30)48(2)36(32)20-26/h3-20H,1-2H3
InChIKeyNXFMDIDIEDCQAJ-UHFFFAOYSA-N
MW676.83 g/mol
LogP10.74
Rot. Bonds5

About 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 132543255) has the molecular formula C42H24N6S2 and a molecular weight of 676.83 g/mol. Its IUPAC name is 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID132543255
Molecular FormulaC42H24N6S2
Molecular Weight676.83 g/mol
Exact Mass676.15
IUPAC Name2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCn1c2ccccc2c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc6c7ccccc7n(C)c6c5)s4)s3)cc21
InChIInChI=1S/C42H24N6S2/c1-47-33-9-5-3-7-29(33)31-13-11-25(19-35(31)47)37-15-17-39(49-37)41(27(21-43)22-44)42(28(23-45)24-46)40-18-16-38(50-40)26-12-14-32-30-8-4-6-10-34(30)48(2)36(32)20-26/h3-20H,1-2H3
InChIKeyNXFMDIDIEDCQAJ-UHFFFAOYSA-N
XLogP10.74
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-3-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]dibenzothiophen-3-yl]thiophen-2-yl]carbazole
CID 134392036
9-methyl-3-(9-methylcarbazol-2-yl)-6-phenylcarbazole;9-methyl-3-(9-methylcarbazol-3-yl)-6-phenylcarbazole;9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 157228450
9-methyl-3-[5-[5-[2-(9-methylcarbazol-3-yl)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]carbazole
CID 134392065
2-(9-methylcarbazol-3-yl)ethene-1,1,2-tricarbonitrile
CID 2827321
11-methyl-3-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 169027644
3-[5-(5,11-diphenylindolo[3,2-b]carbazol-3-yl)thiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 177093517
9-methyl-2,7-dithiophen-2-ylcarbazole
CID 102153776
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351
2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile
CID 43833576
ethane;bis(9-methylcarbazole)
CID 159710949
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
9-[3,5-di(carbazol-9-yl)phenyl]-3,6-bis(5-methylthiophen-2-yl)carbazole
CID 58960696

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 132543255) is 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is Cn1c2ccccc2c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc6c7ccccc7n(C)c6c5)s4)s3)cc21.
What is the InChIKey of 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is NXFMDIDIEDCQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S2/c1-47-33-9-5-3-7-29(33)31-13-11-25(19-35(31)47)37-15-17-39(49-37)41(27(21-43)22-44)42(28(23-45)24-46)40-18-16-38(50-40)26-12-14-32-30-8-4-6-10-34(30)48(2)36(32)20-26/h3-20H,1-2H3.
What are the key properties of 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 676.83 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(9-methylcarbazol-2-yl)thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 132543255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).