2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile

C44H22N2 — CID 134507043

About 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile

2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile (PubChem CID 134507043) has the molecular formula C44H22N2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile
• PubChem CID: 134507043
• Molecular Formula: C44H22N2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1ccc2c(c1)-c1cccc3c(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)c4ccccc4c-2c13
• InChI: InChI=1S/C44H22N2/c45-23-26(24-46)21-25-17-18-37-39(22-25)34-15-6-16-38-42(30-9-1-2-10-33(30)43(37)44(34)38)36-20-19-35-29-12-4-8-27-7-3-11-28(40(27)29)31-13-5-14-32(36)41(31)35/h1-22H
• InChIKey: GWQXLCLHWVFRAV-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile?

The IUPAC name of 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile (CID 134507043) is 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile.

What is the SMILES notation for 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile?

The canonical SMILES for 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1)-c1cccc3c(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)c4ccccc4c-2c13.

What is the InChIKey of 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile?

The InChIKey is GWQXLCLHWVFRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N2/c45-23-26(24-46)21-25-17-18-37-39(22-25)34-15-6-16-38-42(30-9-1-2-10-33(30)43(37)44(34)38)36-20-19-35-29-12-4-8-27-7-3-11-28(40(27)29)31-13-5-14-32(36)41(31)35/h1-22H.

What are the key properties of 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile?

2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile has a molecular weight of 578.67 g/mol, XLogP of 11.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile is sourced from PubChem (CID 134507043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).