4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile

C44H26N2 — CID 89036157

IUPAC4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6ccc(C#N)cc6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C44H26N2/c45-27-29-15-19-31(20-16-29)33-7-5-9-35(23-33)41-25-44-40-14-4-2-12-38(40)42(26-43(44)39-13-3-1-11-37(39)41)36-10-6-8-34(24-36)32-21-17-30(28-46)18-22-32/h1-26H
InChIKeyOPQABHOCHBXSJE-UHFFFAOYSA-N
MW582.71 g/mol
LogP11.56
Rot. Bonds4

About 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile

4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile (PubChem CID 89036157) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
PubChem CID89036157
Molecular FormulaC44H26N2
Molecular Weight582.71 g/mol
Exact Mass582.21
IUPAC Name4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6ccc(C#N)cc6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C44H26N2/c45-27-29-15-19-31(20-16-29)33-7-5-9-35(23-33)41-25-44-40-14-4-2-12-38(40)42(26-43(44)39-13-3-1-11-37(39)41)36-10-6-8-34(24-36)32-21-17-30(28-46)18-22-32/h1-26H
InChIKeyOPQABHOCHBXSJE-UHFFFAOYSA-N
XLogP11.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
CID 139394624
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
3-[16-(3-cyanophenyl)-25-(4-cyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
CID 118268022
azulene-6-carbonitrile
CID 91533837
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile
CID 118398063

Frequently Asked Questions

What is the IUPAC name of 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile (CID 89036157) is 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6ccc(C#N)cc6)c5)cc4c4ccccc34)c2)cc1.
What is the InChIKey of 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile?
The InChIKey is OPQABHOCHBXSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c45-27-29-15-19-31(20-16-29)33-7-5-9-35(23-33)41-25-44-40-14-4-2-12-38(40)42(26-43(44)39-13-3-1-11-37(39)41)36-10-6-8-34(24-36)32-21-17-30(28-46)18-22-32/h1-26H.
What are the key properties of 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile?
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile has a molecular weight of 582.71 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 89036157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).