2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

C30H24N2S4 — CID 89377813

IUPAC2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESCc1sc(-c2cc3c(s2)-c2sc(-c4sc(C)c5c4CCCC5)cc2C3=C(C#N)C#N)c2c1CCCC2
InChIInChI=1S/C30H24N2S4/c1-15-18-7-3-5-9-20(18)27(33-15)24-11-22-26(17(13-31)14-32)23-12-25(36-30(23)29(22)35-24)28-21-10-6-4-8-19(21)16(2)34-28/h11-12H,3-10H2,1-2H3
InChIKeySAPCUYCKNDLTHR-UHFFFAOYSA-N
MW540.80 g/mol
LogP9.47
Rot. Bonds2

About 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (PubChem CID 89377813) has the molecular formula C30H24N2S4 and a molecular weight of 540.80 g/mol. Its IUPAC name is 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
PubChem CID89377813
Molecular FormulaC30H24N2S4
Molecular Weight540.80 g/mol
Exact Mass540.08
IUPAC Name2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESCc1sc(-c2cc3c(s2)-c2sc(-c4sc(C)c5c4CCCC5)cc2C3=C(C#N)C#N)c2c1CCCC2
InChIInChI=1S/C30H24N2S4/c1-15-18-7-3-5-9-20(18)27(33-15)24-11-22-26(17(13-31)14-32)23-12-25(36-30(23)29(22)35-24)28-21-10-6-4-8-19(21)16(2)34-28/h11-12H,3-10H2,1-2H3
InChIKeySAPCUYCKNDLTHR-UHFFFAOYSA-N
XLogP9.47
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The IUPAC name of 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (CID 89377813) is 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is Cc1sc(-c2cc3c(s2)-c2sc(-c4sc(C)c5c4CCCC5)cc2C3=C(C#N)C#N)c2c1CCCC2.
What is the InChIKey of 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The InChIKey is SAPCUYCKNDLTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2S4/c1-15-18-7-3-5-9-20(18)27(33-15)24-11-22-26(17(13-31)14-32)23-12-25(36-30(23)29(22)35-24)28-21-10-6-4-8-19(21)16(2)34-28/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile has a molecular weight of 540.80 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is sourced from PubChem (CID 89377813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).