2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile

C38H28N2 — CID 134285543

IUPAC2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
SMILESCC(C)(C)c1cccc(-c2ccc(-c3ccc4cccc(-c5cccc(C#N)c5)c4c3)c3ccccc23)c1C#N
InChIInChI=1S/C38H28N2/c1-38(2,3)37-16-8-15-33(36(37)24-40)34-20-19-30(31-12-4-5-13-32(31)34)28-18-17-26-10-7-14-29(35(26)22-28)27-11-6-9-25(21-27)23-39/h4-22H,1-3H3
InChIKeyAISOLCKVDHHRHH-UHFFFAOYSA-N
MW512.66 g/mol
LogP10.03
Rot. Bonds3

About 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile

2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile (PubChem CID 134285543) has the molecular formula C38H28N2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
PubChem CID134285543
Molecular FormulaC38H28N2
Molecular Weight512.66 g/mol
Exact Mass512.23
IUPAC Name2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
SMILESCC(C)(C)c1cccc(-c2ccc(-c3ccc4cccc(-c5cccc(C#N)c5)c4c3)c3ccccc23)c1C#N
InChIInChI=1S/C38H28N2/c1-38(2,3)37-16-8-15-33(36(37)24-40)34-20-19-30(31-12-4-5-13-32(31)34)28-18-17-26-10-7-14-29(35(26)22-28)27-11-6-9-25(21-27)23-39/h4-22H,1-3H3
InChIKeyAISOLCKVDHHRHH-UHFFFAOYSA-N
XLogP10.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-6-naphthalen-1-ylbenzonitrile
CID 90264129
3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
2-(3-methylphenyl)naphthalene-1-carbonitrile
CID 71514383
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
azane;tricyclo[4.4.0.02,9]deca-1(6),2,4,7,9-pentaene
CID 19797807
3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 177112898

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile (CID 134285543) is 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile is CC(C)(C)c1cccc(-c2ccc(-c3ccc4cccc(-c5cccc(C#N)c5)c4c3)c3ccccc23)c1C#N.
What is the InChIKey of 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile?
The InChIKey is AISOLCKVDHHRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2/c1-38(2,3)37-16-8-15-33(36(37)24-40)34-20-19-30(31-12-4-5-13-32(31)34)28-18-17-26-10-7-14-29(35(26)22-28)27-11-6-9-25(21-27)23-39/h4-22H,1-3H3.
What are the key properties of 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile?
2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 512.66 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 134285543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).