3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

C39H22N4O2 — CID 163665495

IUPAC3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C39H22N4O2/c40-23-24-20-26(22-27(21-24)43-38(44)28-12-4-5-13-29(28)39(43)45)42-33-17-9-7-15-31(33)37-35(42)19-18-34-36(37)30-14-6-8-16-32(30)41(34)25-10-2-1-3-11-25/h1-22H
InChIKeyIYBUHKWNRPBUOF-UHFFFAOYSA-N
MW578.63 g/mol
LogP8.55
Rot. Bonds3

About 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (PubChem CID 163665495) has the molecular formula C39H22N4O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
PubChem CID163665495
Molecular FormulaC39H22N4O2
Molecular Weight578.63 g/mol
Exact Mass578.17
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C39H22N4O2/c40-23-24-20-26(22-27(21-24)43-38(44)28-12-4-5-13-29(28)39(43)45)42-33-17-9-7-15-31(33)37-35(42)19-18-34-36(37)30-14-6-8-16-32(30)41(34)25-10-2-1-3-11-25/h1-22H
InChIKeyIYBUHKWNRPBUOF-UHFFFAOYSA-N
XLogP8.55
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (CID 163665495) is 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is N#Cc1cc(N2C(=O)c3ccccc3C2=O)cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The InChIKey is IYBUHKWNRPBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O2/c40-23-24-20-26(22-27(21-24)43-38(44)28-12-4-5-13-29(28)39(43)45)42-33-17-9-7-15-31(33)37-35(42)19-18-34-36(37)30-14-6-8-16-32(30)41(34)25-10-2-1-3-11-25/h1-22H.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile has a molecular weight of 578.63 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is sourced from PubChem (CID 163665495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).