4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile

C32H18N2 — CID 89027091

IUPAC4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3c4ccccc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C32H18N2/c1-34-24-16-14-23(15-17-24)30-19-32-27-8-4-2-6-25(27)29(22-12-10-21(20-33)11-13-22)18-31(32)28-9-5-3-7-26(28)30/h2-19H
InChIKeyKVCRFDIABUBZTF-UHFFFAOYSA-N
MW430.51 g/mol
LogP8.90
Rot. Bonds2

About 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile

4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile (PubChem CID 89027091) has the molecular formula C32H18N2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
PubChem CID89027091
Molecular FormulaC32H18N2
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3c4ccccc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C32H18N2/c1-34-24-16-14-23(15-17-24)30-19-32-27-8-4-2-6-25(27)29(22-12-10-21(20-33)11-13-22)18-31(32)28-9-5-3-7-26(28)30/h2-19H
InChIKeyKVCRFDIABUBZTF-UHFFFAOYSA-N
XLogP8.90
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-isocyanophenyl)benzonitrile
CID 22899905
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
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile
CID 140736027
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile
CID 140736001
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
CID 58771637
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile?
The IUPAC name of 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile (CID 89027091) is 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile.
What is the SMILES notation for 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile?
The canonical SMILES for 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cc3c4ccccc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile?
The InChIKey is KVCRFDIABUBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2/c1-34-24-16-14-23(15-17-24)30-19-32-27-8-4-2-6-25(27)29(22-12-10-21(20-33)11-13-22)18-31(32)28-9-5-3-7-26(28)30/h2-19H.
What are the key properties of 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile?
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile is sourced from PubChem (CID 89027091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).