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

C32H18N2O — CID 118397235

IUPAC4-[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
SMILESN#Cc1cc(-c2ccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)cc2)ccn1
InChIInChI=1S/C32H18N2O/c33-19-24-17-23(15-16-34-24)20-9-11-22(12-10-20)28-18-30-32(27-8-4-3-7-26(27)28)31-25-6-2-1-5-21(25)13-14-29(31)35-30/h1-18H
InChIKeyPKOIKBUBNHMPOL-UHFFFAOYSA-N
MW446.51 g/mol
LogP8.49
Rot. Bonds2

About 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

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 (PubChem CID 118397235) has the molecular formula C32H18N2O and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118397235
Molecular FormulaC32H18N2O
Molecular Weight446.51 g/mol
Exact Mass446.14
IUPAC Name4-[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
SMILESN#Cc1cc(-c2ccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)cc2)ccn1
InChIInChI=1S/C32H18N2O/c33-19-24-17-23(15-16-34-24)20-9-11-22(12-10-20)28-18-30-32(27-8-4-3-7-26(27)28)31-25-6-2-1-5-21(25)13-14-29(31)35-30/h1-18H
InChIKeyPKOIKBUBNHMPOL-UHFFFAOYSA-N
XLogP8.49
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
4-(8-phenyldibenzofuran-2-yl)pyridine-2-carbonitrile
CID 118397912
4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile
CID 118398094
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-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
CID 118397762
4-[4-(7,7-diphenylbenzo[g]fluoren-9-yl)phenyl]pyridine-2-carbonitrile
CID 118398099
4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)pyridine-2-carbonitrile
CID 126502555
9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188657
4-naphtho[2,1-b][1]benzofuran-10-ylbenzonitrile
CID 70847283
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyridine-2-carbonitrile
CID 118398135
9-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487932
4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
CID 118397929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(-c2ccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)cc2)ccn1.
What is the InChIKey of 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?
The InChIKey is PKOIKBUBNHMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2O/c33-19-24-17-23(15-16-34-24)20-9-11-22(12-10-20)28-18-30-32(27-8-4-3-7-26(27)28)31-25-6-2-1-5-21(25)13-14-29(31)35-30/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118397235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).