14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

C33H17NO — CID 118400488

IUPAC14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc-2c13
InChIInChI=1S/C33H17NO/c34-18-19-7-12-26-28-14-13-25(27-5-2-6-29(33(27)28)35-30(26)15-19)24-16-22-10-8-20-3-1-4-21-9-11-23(17-24)32(22)31(20)21/h1-17H
InChIKeyGUKHKGYVIJRUEP-UHFFFAOYSA-N
MW443.51 g/mol
LogP9.05
Rot. Bonds1

About 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (PubChem CID 118400488) has the molecular formula C33H17NO and a molecular weight of 443.51 g/mol. Its IUPAC name is 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

Molecular Properties

Compound Name14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
PubChem CID118400488
Molecular FormulaC33H17NO
Molecular Weight443.51 g/mol
Exact Mass443.13
IUPAC Name14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc-2c13
InChIInChI=1S/C33H17NO/c34-18-19-7-12-26-28-14-13-25(27-5-2-6-29(33(27)28)35-30(26)15-19)24-16-22-10-8-20-3-1-4-21-9-11-23(17-24)32(22)31(20)21/h1-17H
InChIKeyGUKHKGYVIJRUEP-UHFFFAOYSA-N
XLogP9.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 59.05
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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Frequently Asked Questions

What is the IUPAC name of 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The IUPAC name of 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 118400488) is 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.
What is the SMILES notation for 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The canonical SMILES for 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc-2c13.
What is the InChIKey of 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
The InChIKey is GUKHKGYVIJRUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17NO/c34-18-19-7-12-26-28-14-13-25(27-5-2-6-29(33(27)28)35-30(26)15-19)24-16-22-10-8-20-3-1-4-21-9-11-23(17-24)32(22)31(20)21/h1-17H.
What are the key properties of 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?
14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 9.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-pyren-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is sourced from PubChem (CID 118400488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).