6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile

C45H27N — CID 170210755

IUPAC6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cccc2cc(-c3cc(-c4ccccc4)c4ccc(-c5cc(C#Cc6ccccc6)c6ccccc6c5)cc4c3)ccc12
InChIInChI=1S/C45H27N/c46-30-38-16-9-15-36-24-33(20-22-43(36)38)40-28-41-25-34(21-23-44(41)45(29-40)32-12-5-2-6-13-32)39-26-35-14-7-8-17-42(35)37(27-39)19-18-31-10-3-1-4-11-31/h1-17,20-29H
InChIKeyKYUUGDAXMALDCL-UHFFFAOYSA-N
MW581.72 g/mol
LogP11.42
Rot. Bonds3

About 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile

6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile (PubChem CID 170210755) has the molecular formula C45H27N and a molecular weight of 581.72 g/mol. Its IUPAC name is 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile
PubChem CID170210755
Molecular FormulaC45H27N
Molecular Weight581.72 g/mol
Exact Mass581.21
IUPAC Name6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cccc2cc(-c3cc(-c4ccccc4)c4ccc(-c5cc(C#Cc6ccccc6)c6ccccc6c5)cc4c3)ccc12
InChIInChI=1S/C45H27N/c46-30-38-16-9-15-36-24-33(20-22-43(36)38)40-28-41-25-34(21-23-44(41)45(29-40)32-12-5-2-6-13-32)39-26-35-14-7-8-17-42(35)37(27-39)19-18-31-10-3-1-4-11-31/h1-17,20-29H
InChIKeyKYUUGDAXMALDCL-UHFFFAOYSA-N
XLogP11.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142487935
3-(3-fluorophenyl)-1-phenylnaphthalene
CID 176904278
4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653679
2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
N-phenyl-N-[4-(4-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 139352860
naphthalene-1-carbonitrile;sulfane
CID 175607355
3-[3-[4-phenyl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168774831
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
2-(4,6-diphenylnaphthalen-2-yl)-4-phenyl-6-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171730921

Frequently Asked Questions

What is the IUPAC name of 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile (CID 170210755) is 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile is N#Cc1cccc2cc(-c3cc(-c4ccccc4)c4ccc(-c5cc(C#Cc6ccccc6)c6ccccc6c5)cc4c3)ccc12.
What is the InChIKey of 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile?
The InChIKey is KYUUGDAXMALDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N/c46-30-38-16-9-15-36-24-33(20-22-43(36)38)40-28-41-25-34(21-23-44(41)45(29-40)32-12-5-2-6-13-32)39-26-35-14-7-8-17-42(35)37(27-39)19-18-31-10-3-1-4-11-31/h1-17,20-29H.
What are the key properties of 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile?
6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile has a molecular weight of 581.72 g/mol, XLogP of 11.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-phenyl-7-[4-(2-phenylethynyl)naphthalen-2-yl]naphthalen-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 170210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).