2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile

C38H53NO3S2 — CID 154935700

IUPAC2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile
SMILESCC1CCC(C2CCC(COc3ccc(OCC4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C#N)C=O)S4)CC2)CC1
InChIInChI=1S/C38H53NO3S2/c1-25-3-11-29(12-4-25)31-15-7-27(8-16-31)23-41-34-19-20-35(37-36(34)43-38(44-37)33(21-39)22-40)42-24-28-9-17-32(18-10-28)30-13-5-26(2)6-14-30/h19-20,22,25-32H,3-18,23-24H2,1-2H3
InChIKeyNCQODUOMCFVROO-UHFFFAOYSA-N
MW635.98 g/mol
LogP10.84
Rot. Bonds9

About 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile

2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile (PubChem CID 154935700) has the molecular formula C38H53NO3S2 and a molecular weight of 635.98 g/mol. Its IUPAC name is 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile
PubChem CID154935700
Molecular FormulaC38H53NO3S2
Molecular Weight635.98 g/mol
Exact Mass635.35
IUPAC Name2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile
SMILESCC1CCC(C2CCC(COc3ccc(OCC4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C#N)C=O)S4)CC2)CC1
InChIInChI=1S/C38H53NO3S2/c1-25-3-11-29(12-4-25)31-15-7-27(8-16-31)23-41-34-19-20-35(37-36(34)43-38(44-37)33(21-39)22-40)42-24-28-9-17-32(18-10-28)30-13-5-26(2)6-14-30/h19-20,22,25-32H,3-18,23-24H2,1-2H3
InChIKeyNCQODUOMCFVROO-UHFFFAOYSA-N
XLogP10.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.98
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile?
The IUPAC name of 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile (CID 154935700) is 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile.
What is the SMILES notation for 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile?
The canonical SMILES for 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile is CC1CCC(C2CCC(COc3ccc(OCC4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C#N)C=O)S4)CC2)CC1.
What is the InChIKey of 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile?
The InChIKey is NCQODUOMCFVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3S2/c1-25-3-11-29(12-4-25)31-15-7-27(8-16-31)23-41-34-19-20-35(37-36(34)43-38(44-37)33(21-39)22-40)42-24-28-9-17-32(18-10-28)30-13-5-26(2)6-14-30/h19-20,22,25-32H,3-18,23-24H2,1-2H3.
What are the key properties of 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile?
2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile has a molecular weight of 635.98 g/mol, XLogP of 10.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,3-benzodithiol-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 154935700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).