2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile

C30H38N2S6 — CID 177407565

IUPAC2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
SMILESCCCCCCCCSC1=C(SCCCCCCCC)SC(=c2cc/c(=c3\ccc(=C(C#N)C#N)s3)s2)S1
InChIInChI=1S/C30H38N2S6/c1-3-5-7-9-11-13-19-33-29-30(34-20-14-12-10-8-6-4-2)38-28(37-29)27-18-17-26(36-27)25-16-15-24(35-25)23(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3/b26-25-
InChIKeyZOXNJXVBSUHIEH-QPLCGJKRSA-N
MW619.05 g/mol
LogP10.15
Rot. Bonds16

About 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile

2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile (PubChem CID 177407565) has the molecular formula C30H38N2S6 and a molecular weight of 619.05 g/mol. Its IUPAC name is 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
PubChem CID177407565
Molecular FormulaC30H38N2S6
Molecular Weight619.05 g/mol
Exact Mass618.14
IUPAC Name2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
SMILESCCCCCCCCSC1=C(SCCCCCCCC)SC(=c2cc/c(=c3\ccc(=C(C#N)C#N)s3)s2)S1
InChIInChI=1S/C30H38N2S6/c1-3-5-7-9-11-13-19-33-29-30(34-20-14-12-10-8-6-4-2)38-28(37-29)27-18-17-26(36-27)25-16-15-24(35-25)23(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3/b26-25-
InChIKeyZOXNJXVBSUHIEH-QPLCGJKRSA-N
XLogP10.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile (CID 177407565) is 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile is CCCCCCCCSC1=C(SCCCCCCCC)SC(=c2cc/c(=c3\ccc(=C(C#N)C#N)s3)s2)S1.
What is the InChIKey of 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?
The InChIKey is ZOXNJXVBSUHIEH-QPLCGJKRSA-N. The full InChI is InChI=1S/C30H38N2S6/c1-3-5-7-9-11-13-19-33-29-30(34-20-14-12-10-8-6-4-2)38-28(37-29)27-18-17-26(36-27)25-16-15-24(35-25)23(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3/b26-25-.
What are the key properties of 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile?
2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile has a molecular weight of 619.05 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 177407565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).