2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

C43H23N7S4 — CID 163818611

IUPAC2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCc1ccsc1-c1cc(N)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3sc(-c5sccc5N)cc3N)ccc2-4)s1
InChIInChI=1S/C43H23N7S4/c1-20-6-8-51-40(20)36-14-34(49)41(53-36)21-2-4-25-27-12-32-28(13-31(27)38(29(25)10-21)23(16-44)17-45)26-5-3-22(11-30(26)39(32)24(18-46)19-47)42-35(50)15-37(54-42)43-33(48)7-9-52-43/h2-15H,48-50H2,1H3
InChIKeyNTMGSBJTYJYSGO-UHFFFAOYSA-N
MW765.97 g/mol
LogP11.31
Rot. Bonds4

About 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 163818611) has the molecular formula C43H23N7S4 and a molecular weight of 765.97 g/mol. Its IUPAC name is 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID163818611
Molecular FormulaC43H23N7S4
Molecular Weight765.97 g/mol
Exact Mass765.09
IUPAC Name2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCc1ccsc1-c1cc(N)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3sc(-c5sccc5N)cc3N)ccc2-4)s1
InChIInChI=1S/C43H23N7S4/c1-20-6-8-51-40(20)36-14-34(49)41(53-36)21-2-4-25-27-12-32-28(13-31(27)38(29(25)10-21)23(16-44)17-45)26-5-3-22(11-30(26)39(32)24(18-46)19-47)42-35(50)15-37(54-42)43-33(48)7-9-52-43/h2-15H,48-50H2,1H3
InChIKeyNTMGSBJTYJYSGO-UHFFFAOYSA-N
XLogP11.31
TPSA173.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.97
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 163818611) is 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is Cc1ccsc1-c1cc(N)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3sc(-c5sccc5N)cc3N)ccc2-4)s1.
What is the InChIKey of 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is NTMGSBJTYJYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N7S4/c1-20-6-8-51-40(20)36-14-34(49)41(53-36)21-2-4-25-27-12-32-28(13-31(27)38(29(25)10-21)23(16-44)17-45)26-5-3-22(11-30(26)39(32)24(18-46)19-47)42-35(50)15-37(54-42)43-33(48)7-9-52-43/h2-15H,48-50H2,1H3.
What are the key properties of 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 765.97 g/mol, XLogP of 11.31, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-5-(3-aminothiophen-2-yl)thiophen-2-yl]-8-[3-amino-5-(3-methylthiophen-2-yl)thiophen-2-yl]-12-(dicyanomethylidene)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 163818611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).