5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile

C46H26N2 — CID 168897033

About 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile

5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile (PubChem CID 168897033) has the molecular formula C46H26N2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile.

Molecular Properties

• Compound Name: 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile
• PubChem CID: 168897033
• Molecular Formula: C46H26N2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.21
• IUPAC Name: 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)C1c3ccccc3C2c2cc(C#N)c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21
• InChI: InChI=1S/C46H26N2/c47-25-27-16-18-39-42(20-27)46-38-15-6-5-14-37(38)45(39)43-23-31(26-48)40(24-44(43)46)30-9-7-8-28(21-30)29-17-19-36-34-12-2-1-10-32(34)33-11-3-4-13-35(33)41(36)22-29/h1-24,45-46H
• InChIKey: ZBLUKTMBOUFPGE-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile?

The IUPAC name of 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile (CID 168897033) is 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile.

What is the SMILES notation for 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile?

The canonical SMILES for 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile is N#Cc1ccc2c(c1)C1c3ccccc3C2c2cc(C#N)c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21.

What is the InChIKey of 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile?

The InChIKey is ZBLUKTMBOUFPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2/c47-25-27-16-18-39-42(20-27)46-38-15-6-5-14-37(38)45(39)43-23-31(26-48)40(24-44(43)46)30-9-7-8-28(21-30)29-17-19-36-34-12-2-1-10-32(34)33-11-3-4-13-35(33)41(36)22-29/h1-24,45-46H.

What are the key properties of 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile?

5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile has a molecular weight of 606.73 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-triphenylen-2-ylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarbonitrile is sourced from PubChem (CID 168897033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).