4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile

C31H17N3O — CID 118397204

IUPAC4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)n2)ccn1
InChIInChI=1S/C31H17N3O/c32-18-21-16-20(14-15-33-21)26-10-5-11-27(34-26)25-17-29-31(24-9-4-3-8-23(24)25)30-22-7-2-1-6-19(22)12-13-28(30)35-29/h1-17H
InChIKeyQJRWUPBMXRVAJF-UHFFFAOYSA-N
MW447.50 g/mol
LogP7.89
Rot. Bonds2

About 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile

4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 118397204) has the molecular formula C31H17N3O and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
PubChem CID118397204
Molecular FormulaC31H17N3O
Molecular Weight447.50 g/mol
Exact Mass447.14
IUPAC Name4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)n2)ccn1
InChIInChI=1S/C31H17N3O/c32-18-21-16-20(14-15-33-21)26-10-5-11-27(34-26)25-17-29-31(24-9-4-3-8-23(24)25)30-22-7-2-1-6-19(22)12-13-28(30)35-29/h1-17H
InChIKeyQJRWUPBMXRVAJF-UHFFFAOYSA-N
XLogP7.89
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
4-[6-[5-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]naphthalen-1-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 126542233
5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397208
4-(6-naphtho[2,1-b][1]benzofuran-9-yl-2-pyridinyl)pyridine-2-carbonitrile;2-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-4-carbonitrile;4-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-2-carbonitrile;5-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-3-carbonitrile
CID 158486863
4-[6-(10-naphthalen-1-ylanthracen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
CID 118397346
4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 126542258
4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118398220
4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 140769007
4-[6-[9-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]spiro[benzo[c]fluorene-7,9'-fluorene]-5-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118397326
4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118397775
4-(8-phenyldibenzofuran-2-yl)pyridine-2-carbonitrile
CID 118397912
4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile
CID 146542739

Frequently Asked Questions

What is the IUPAC name of 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile (CID 118397204) is 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)n2)ccn1.
What is the InChIKey of 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is QJRWUPBMXRVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O/c32-18-21-16-20(14-15-33-21)26-10-5-11-27(34-26)25-17-29-31(24-9-4-3-8-23(24)25)30-22-7-2-1-6-19(22)12-13-28(30)35-29/h1-17H.
What are the key properties of 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile?
4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 447.50 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).