6-chrysen-6-ylnaphthalene-2-carbonitrile

C29H17N — CID 89027108

IUPAC6-chrysen-6-ylnaphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2c1
InChIInChI=1S/C29H17N/c30-18-19-9-10-22-16-23(12-11-21(22)15-19)28-17-29-24-6-2-1-5-20(24)13-14-27(29)25-7-3-4-8-26(25)28/h1-17H
InChIKeyBBDWCRDFKXAHJW-UHFFFAOYSA-N
MW379.46 g/mol
LogP7.84
Rot. Bonds1

About 6-chrysen-6-ylnaphthalene-2-carbonitrile

6-chrysen-6-ylnaphthalene-2-carbonitrile (PubChem CID 89027108) has the molecular formula C29H17N and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-chrysen-6-ylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-chrysen-6-ylnaphthalene-2-carbonitrile
PubChem CID89027108
Molecular FormulaC29H17N
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name6-chrysen-6-ylnaphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2c1
InChIInChI=1S/C29H17N/c30-18-19-9-10-22-16-23(12-11-21(22)15-19)28-17-29-24-6-2-1-5-20(24)13-14-27(29)25-7-3-4-8-26(25)28/h1-17H
InChIKeyBBDWCRDFKXAHJW-UHFFFAOYSA-N
XLogP7.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
CID 88894255
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
6-naphthalen-2-yl-12-(3-naphthalen-2-ylphenyl)chrysene
CID 59399025
10,21-dinaphthalen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629389
10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
CID 118048783
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991

Frequently Asked Questions

What is the IUPAC name of 6-chrysen-6-ylnaphthalene-2-carbonitrile?
The IUPAC name of 6-chrysen-6-ylnaphthalene-2-carbonitrile (CID 89027108) is 6-chrysen-6-ylnaphthalene-2-carbonitrile.
What is the SMILES notation for 6-chrysen-6-ylnaphthalene-2-carbonitrile?
The canonical SMILES for 6-chrysen-6-ylnaphthalene-2-carbonitrile is N#Cc1ccc2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2c1.
What is the InChIKey of 6-chrysen-6-ylnaphthalene-2-carbonitrile?
The InChIKey is BBDWCRDFKXAHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N/c30-18-19-9-10-22-16-23(12-11-21(22)15-19)28-17-29-24-6-2-1-5-20(24)13-14-27(29)25-7-3-4-8-26(25)28/h1-17H.
What are the key properties of 6-chrysen-6-ylnaphthalene-2-carbonitrile?
6-chrysen-6-ylnaphthalene-2-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chrysen-6-ylnaphthalene-2-carbonitrile is sourced from PubChem (CID 89027108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).