6-phenoxazin-10-ylpyrene-1-carbonitrile

C29H16N2O — CID 145009256

IUPAC6-phenoxazin-10-ylpyrene-1-carbonitrile
SMILESN#Cc1ccc2ccc3c(N4c5ccccc5Oc5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C29H16N2O/c30-17-20-10-9-18-12-15-22-23(16-13-19-11-14-21(20)28(18)29(19)22)31-24-5-1-3-7-26(24)32-27-8-4-2-6-25(27)31/h1-16H
InChIKeyJSLGOQLDJCCWSR-UHFFFAOYSA-N
MW408.46 g/mol
LogP8.03
Rot. Bonds1

About 6-phenoxazin-10-ylpyrene-1-carbonitrile

6-phenoxazin-10-ylpyrene-1-carbonitrile (PubChem CID 145009256) has the molecular formula C29H16N2O and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-phenoxazin-10-ylpyrene-1-carbonitrile.

Molecular Properties

Compound Name6-phenoxazin-10-ylpyrene-1-carbonitrile
PubChem CID145009256
Molecular FormulaC29H16N2O
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name6-phenoxazin-10-ylpyrene-1-carbonitrile
SMILESN#Cc1ccc2ccc3c(N4c5ccccc5Oc5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C29H16N2O/c30-17-20-10-9-18-12-15-22-23(16-13-19-11-14-21(20)28(18)29(19)22)31-24-5-1-3-7-26(24)32-27-8-4-2-6-25(27)31/h1-16H
InChIKeyJSLGOQLDJCCWSR-UHFFFAOYSA-N
XLogP8.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxazin-10-yl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413661
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
4-(5-phenoxazin-10-ylnaphthalen-1-yl)naphthalene-1,3-dicarbonitrile
CID 122435576
2-phenoxazin-10-yl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413555
10-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-9,9-dimethylacridine
CID 58489773
2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile
CID 145009816
6-aminopyrene-1-carbonitrile
CID 23131487
2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 89341929
3-[3-cyano-2,5-di(phenoxazin-10-yl)phenyl]-2,5-di(phenoxazin-10-yl)benzonitrile
CID 135273556
14-[7-(10,21-dioxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-10,21-dioxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-14-[6-(21-phenyl-10-oxa-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)pyren-1-yl]-10-oxa-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 161443856
10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
CID 129290682
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148

Frequently Asked Questions

What is the IUPAC name of 6-phenoxazin-10-ylpyrene-1-carbonitrile?
The IUPAC name of 6-phenoxazin-10-ylpyrene-1-carbonitrile (CID 145009256) is 6-phenoxazin-10-ylpyrene-1-carbonitrile.
What is the SMILES notation for 6-phenoxazin-10-ylpyrene-1-carbonitrile?
The canonical SMILES for 6-phenoxazin-10-ylpyrene-1-carbonitrile is N#Cc1ccc2ccc3c(N4c5ccccc5Oc5ccccc54)ccc4ccc1c2c43.
What is the InChIKey of 6-phenoxazin-10-ylpyrene-1-carbonitrile?
The InChIKey is JSLGOQLDJCCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O/c30-17-20-10-9-18-12-15-22-23(16-13-19-11-14-21(20)28(18)29(19)22)31-24-5-1-3-7-26(24)32-27-8-4-2-6-25(27)31/h1-16H.
What are the key properties of 6-phenoxazin-10-ylpyrene-1-carbonitrile?
6-phenoxazin-10-ylpyrene-1-carbonitrile has a molecular weight of 408.46 g/mol, XLogP of 8.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxazin-10-ylpyrene-1-carbonitrile is sourced from PubChem (CID 145009256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).