3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile

C44H36N2 — CID 146646832

IUPAC3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
SMILESCC(c1ccccc1)C(N)(C1=CC=CCC1)c1ccc(-c2ccc3ccc(-c4ccc(-c5cccc(C#N)c5)cc4)cc3c2)cc1
InChIInChI=1S/C44H36N2/c1-31(33-10-4-2-5-11-33)44(46,42-13-6-3-7-14-42)43-25-23-36(24-26-43)40-22-20-37-19-21-39(28-41(37)29-40)35-17-15-34(16-18-35)38-12-8-9-32(27-38)30-45/h2-6,8-13,15-29,31H,7,14,46H2,1H3
InChIKeyZLQMGAAQSUHMPL-UHFFFAOYSA-N
MW592.79 g/mol
LogP10.95
Rot. Bonds7

About 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile

3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile (PubChem CID 146646832) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
PubChem CID146646832
Molecular FormulaC44H36N2
Molecular Weight592.79 g/mol
Exact Mass592.29
IUPAC Name3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
SMILESCC(c1ccccc1)C(N)(C1=CC=CCC1)c1ccc(-c2ccc3ccc(-c4ccc(-c5cccc(C#N)c5)cc4)cc3c2)cc1
InChIInChI=1S/C44H36N2/c1-31(33-10-4-2-5-11-33)44(46,42-13-6-3-7-14-42)43-25-23-36(24-26-43)40-22-20-37-19-21-39(28-41(37)29-40)35-17-15-34(16-18-35)38-12-8-9-32(27-38)30-45/h2-6,8-13,15-29,31H,7,14,46H2,1H3
InChIKeyZLQMGAAQSUHMPL-UHFFFAOYSA-N
XLogP10.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile (CID 146646832) is 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile is CC(c1ccccc1)C(N)(C1=CC=CCC1)c1ccc(-c2ccc3ccc(-c4ccc(-c5cccc(C#N)c5)cc4)cc3c2)cc1.
What is the InChIKey of 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The InChIKey is ZLQMGAAQSUHMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2/c1-31(33-10-4-2-5-11-33)44(46,42-13-6-3-7-14-42)43-25-23-36(24-26-43)40-22-20-37-19-21-39(28-41(37)29-40)35-17-15-34(16-18-35)38-12-8-9-32(27-38)30-45/h2-6,8-13,15-29,31H,7,14,46H2,1H3.
What are the key properties of 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile?
3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile has a molecular weight of 592.79 g/mol, XLogP of 10.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 146646832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).