2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile

C38H34N3OPS — CID 170095811

IUPAC2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c(-c1c(C#N)cccc1C#N)c(-c1cccc(C3CCC(C=O)CC3)c1)n2Sc1ccc(C(C)P)cc1
InChIInChI=1S/C38H34N3OPS/c1-24-9-18-35-34(19-24)37(36-31(21-39)7-4-8-32(36)22-40)38(41(35)44-33-16-14-27(15-17-33)25(2)43)30-6-3-5-29(20-30)28-12-10-26(23-42)11-13-28/h3-9,14-20,23,25-26,28H,10-13,43H2,1-2H3
InChIKeyXQWGJXZGZUEIBD-UHFFFAOYSA-N
MW611.75 g/mol
LogP9.99
Rot. Bonds7

About 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile

2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 170095811) has the molecular formula C38H34N3OPS and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID170095811
Molecular FormulaC38H34N3OPS
Molecular Weight611.75 g/mol
Exact Mass611.22
IUPAC Name2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c(-c1c(C#N)cccc1C#N)c(-c1cccc(C3CCC(C=O)CC3)c1)n2Sc1ccc(C(C)P)cc1
InChIInChI=1S/C38H34N3OPS/c1-24-9-18-35-34(19-24)37(36-31(21-39)7-4-8-32(36)22-40)38(41(35)44-33-16-14-27(15-17-33)25(2)43)30-6-3-5-29(20-30)28-12-10-26(23-42)11-13-28/h3-9,14-20,23,25-26,28H,10-13,43H2,1-2H3
InChIKeyXQWGJXZGZUEIBD-UHFFFAOYSA-N
XLogP9.99
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile (CID 170095811) is 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)c(-c1c(C#N)cccc1C#N)c(-c1cccc(C3CCC(C=O)CC3)c1)n2Sc1ccc(C(C)P)cc1.
What is the InChIKey of 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is XQWGJXZGZUEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N3OPS/c1-24-9-18-35-34(19-24)37(36-31(21-39)7-4-8-32(36)22-40)38(41(35)44-33-16-14-27(15-17-33)25(2)43)30-6-3-5-29(20-30)28-12-10-26(23-42)11-13-28/h3-9,14-20,23,25-26,28H,10-13,43H2,1-2H3.
What are the key properties of 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile?
2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 611.75 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170095811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).