3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline

C44H50N2 — CID 142248089

IUPAC3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline
SMILESC=CCCC(CCC)(CCCCc1cccc2ccccc12)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1
InChIInChI=1S/C35H37N.C9H13N/c1-3-5-24-35(23-4-2,25-9-8-14-31-16-11-15-30-13-6-7-18-34(30)31)33-21-19-29(20-22-33)32-17-10-12-28(26-32)27-36;1-7-4-8(2)6-9(5-7)10-3/h3,6-7,10-13,15-22,26H,1,4-5,8-9,14,23-25H2,2H3;4-6,10H,1-3H3
InChIKeyWVKMOVUJAKCPKG-UHFFFAOYSA-N
MW606.90 g/mol
LogP12.14
Rot. Bonds13

About 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline

3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline (PubChem CID 142248089) has the molecular formula C44H50N2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline.

Molecular Properties

Compound Name3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline
PubChem CID142248089
Molecular FormulaC44H50N2
Molecular Weight606.90 g/mol
Exact Mass606.40
IUPAC Name3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline
SMILESC=CCCC(CCC)(CCCCc1cccc2ccccc12)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1
InChIInChI=1S/C35H37N.C9H13N/c1-3-5-24-35(23-4-2,25-9-8-14-31-16-11-15-30-13-6-7-18-34(30)31)33-21-19-29(20-22-33)32-17-10-12-28(26-32)27-36;1-7-4-8(2)6-9(5-7)10-3/h3,6-7,10-13,15-22,26H,1,4-5,8-9,14,23-25H2,2H3;4-6,10H,1-3H3
InChIKeyWVKMOVUJAKCPKG-UHFFFAOYSA-N
XLogP12.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline?
The IUPAC name of 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline (CID 142248089) is 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline.
What is the SMILES notation for 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline?
The canonical SMILES for 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline is C=CCCC(CCC)(CCCCc1cccc2ccccc12)c1ccc(-c2cccc(C#N)c2)cc1.CNc1cc(C)cc(C)c1.
What is the InChIKey of 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline?
The InChIKey is WVKMOVUJAKCPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N.C9H13N/c1-3-5-24-35(23-4-2,25-9-8-14-31-16-11-15-30-13-6-7-18-34(30)31)33-21-19-29(20-22-33)32-17-10-12-28(26-32)27-36;1-7-4-8(2)6-9(5-7)10-3/h3,6-7,10-13,15-22,26H,1,4-5,8-9,14,23-25H2,2H3;4-6,10H,1-3H3.
What are the key properties of 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline?
3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline has a molecular weight of 606.90 g/mol, XLogP of 12.14, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline is sourced from PubChem (CID 142248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).