2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile

C28H15N3S — CID 145009815

About 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile

2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 145009815) has the molecular formula C28H15N3S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 145009815
• Molecular Formula: C28H15N3S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.10
• IUPAC Name: 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(C#N)c1N1c2c(ccc3ccccc23)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C28H15N3S/c29-16-20-8-5-9-21(17-30)26(20)31-27-22-10-3-1-6-18(22)12-14-24(27)32-25-15-13-19-7-2-4-11-23(19)28(25)31/h1-15H
• InChIKey: DGNKLYJERQLEJO-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 50.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile (CID 145009815) is 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1N1c2c(ccc3ccccc23)Sc2ccc3ccccc3c21.

What is the InChIKey of 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile?

The InChIKey is DGNKLYJERQLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3S/c29-16-20-8-5-9-21(17-30)26(20)31-27-22-10-3-1-6-18(22)12-14-24(27)32-25-15-13-19-7-2-4-11-23(19)28(25)31/h1-15H.

What are the key properties of 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile?

2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 425.52 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 145009815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).