4-[3-[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]phenyl]pyridine-2-carbonitrile

C36H21N3O — CID 146542821

IUPAC4-[3-[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]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)ccn1
InChIInChI=1S/C36H21N3O/c37-22-26-21-24(18-19-38-26)23-8-7-9-25(20-23)27-10-1-4-13-30(27)39-31-14-5-2-11-28(31)35-32(39)16-17-34-36(35)29-12-3-6-15-33(29)40-34/h1-21H
InChIKeyBQLKEOQPTALDHD-UHFFFAOYSA-N
MW511.58 g/mol
LogP9.28
Rot. Bonds3

About 4-[3-[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]phenyl]pyridine-2-carbonitrile

4-[3-[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]phenyl]pyridine-2-carbonitrile (PubChem CID 146542821) has the molecular formula C36H21N3O and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[3-[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]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[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]phenyl]pyridine-2-carbonitrile
PubChem CID146542821
Molecular FormulaC36H21N3O
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name4-[3-[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]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)ccn1
InChIInChI=1S/C36H21N3O/c37-22-26-21-24(18-19-38-26)23-8-7-9-25(20-23)27-10-1-4-13-30(27)39-31-14-5-2-11-28(31)35-32(39)16-17-34-36(35)29-12-3-6-15-33(29)40-34/h1-21H
InChIKeyBQLKEOQPTALDHD-UHFFFAOYSA-N
XLogP9.28
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[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]phenyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

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
2-carbazol-9-yl-6-[3-(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]benzonitrile
CID 129290941
4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543546
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)-5-[3-(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]benzonitrile
CID 129291150
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)-4-[3-(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]benzonitrile
CID 129300226
9-[2-(3-dibenzofuran-1-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166037435
2-[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-3-carbonitrile;2-[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-4-carbonitrile;3-[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;5-[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 157416214
4-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543071
3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile
CID 167012503
14-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-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-nonaene
CID 140794267
9-dibenzofuran-1-yl-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 171414752
2,4,6-tris(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)benzene-1,3-dicarbonitrile
CID 167303715

Frequently Asked Questions

What is the IUPAC name of 4-[3-[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]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[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]phenyl]pyridine-2-carbonitrile (CID 146542821) is 4-[3-[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]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[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]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[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]phenyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)ccn1.
What is the InChIKey of 4-[3-[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]phenyl]pyridine-2-carbonitrile?
The InChIKey is BQLKEOQPTALDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O/c37-22-26-21-24(18-19-38-26)23-8-7-9-25(20-23)27-10-1-4-13-30(27)39-31-14-5-2-11-28(31)35-32(39)16-17-34-36(35)29-12-3-6-15-33(29)40-34/h1-21H.
What are the key properties of 4-[3-[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]phenyl]pyridine-2-carbonitrile?
4-[3-[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]phenyl]pyridine-2-carbonitrile has a molecular weight of 511.58 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[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]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146542821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).