4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile

C40H22N2OS — CID 170063290

IUPAC4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc5oc6ccccc6c5c5c4sc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C40H22N2OS/c41-23-24-13-15-25(16-14-24)28-21-22-29(31-8-2-1-7-30(28)31)26-17-19-27(20-18-26)38-39-36(33-10-4-6-12-35(33)44-39)37-32-9-3-5-11-34(32)43-40(37)42-38/h1-22H
InChIKeyLFRLDYPMWKJALJ-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.37
Rot. Bonds3

About 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile

4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 170063290) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile
PubChem CID170063290
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc5oc6ccccc6c5c5c4sc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C40H22N2OS/c41-23-24-13-15-25(16-14-24)28-21-22-29(31-8-2-1-7-30(28)31)26-17-19-27(20-18-26)38-39-36(33-10-4-6-12-35(33)44-39)37-32-9-3-5-11-34(32)43-40(37)42-38/h1-22H
InChIKeyLFRLDYPMWKJALJ-UHFFFAOYSA-N
XLogP11.37
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile with MolForge

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Related Compounds

4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
CID 167354939
4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
2-(4-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzothiophen-1-ylbenzonitrile
CID 146355606
4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551393
5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 155018780
6-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163602817
5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 163511338
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 170063670
6-dibenzofuran-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 171407347
4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509347
4-[4-[4-[4-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]phenyl]benzonitrile
CID 163664493
4-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]naphthalen-1-yl]benzonitrile
CID 164784991

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile (CID 170063290) is 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4nc5oc6ccccc6c5c5c4sc4ccccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile?
The InChIKey is LFRLDYPMWKJALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c41-23-24-13-15-25(16-14-24)28-21-22-29(31-8-2-1-7-30(28)31)26-17-19-27(20-18-26)38-39-36(33-10-4-6-12-35(33)44-39)37-32-9-3-5-11-34(32)43-40(37)42-38/h1-22H.
What are the key properties of 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile?
4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 578.70 g/mol, XLogP of 11.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 170063290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).