4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile

C30H21N — CID 155443203

IUPAC4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCc1ccc(-c2cccc3cccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c23)cc1
InChIInChI=1S/C30H21N/c1-21-8-12-25(13-9-21)28-6-2-4-27-5-3-7-29(30(27)28)26-18-16-24(17-19-26)23-14-10-22(20-31)11-15-23/h2-19H,1H3
InChIKeyDTSCYJDGFFDWDD-UHFFFAOYSA-N
MW395.51 g/mol
LogP8.02
Rot. Bonds3

About 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile

4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 155443203) has the molecular formula C30H21N and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
PubChem CID155443203
Molecular FormulaC30H21N
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC Name4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCc1ccc(-c2cccc3cccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c23)cc1
InChIInChI=1S/C30H21N/c1-21-8-12-25(13-9-21)28-6-2-4-27-5-3-7-29(30(27)28)26-18-16-24(17-19-26)23-14-10-22(20-31)11-15-23/h2-19H,1H3
InChIKeyDTSCYJDGFFDWDD-UHFFFAOYSA-N
XLogP8.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
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azulene-6-carbonitrile
CID 91533837
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]naphthalen-1-yl]phenyl]-N-phenylaniline
CID 169016081
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653679
4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile
CID 164933433
7,12-bis(4-methylphenyl)-8,11-diphenylbenzo[k]fluoranthene
CID 158890209
4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile
CID 118264597
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile (CID 155443203) is 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile is Cc1ccc(-c2cccc3cccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c23)cc1.
What is the InChIKey of 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is DTSCYJDGFFDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N/c1-21-8-12-25(13-9-21)28-6-2-4-27-5-3-7-29(30(27)28)26-18-16-24(17-19-26)23-14-10-22(20-31)11-15-23/h2-19H,1H3.
What are the key properties of 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile?
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 395.51 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 155443203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).