2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C45H27N3O2 — CID 164723679

About 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164723679) has the molecular formula C45H27N3O2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164723679
• Molecular Formula: C45H27N3O2
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.21
• IUPAC Name: 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4oc4cc6c(cc45)oc4ccccc46)n3)c2)cc1
• InChI: InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-18-32(24-30)43-46-44(33-19-10-17-31(25-33)29-14-5-2-6-15-29)48-45(47-43)36-22-11-21-35-38-27-40-37(26-41(38)50-42(35)36)34-20-7-8-23-39(34)49-40/h1-27H
• InChIKey: NTQPQSIXJSTXQL-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 164723679) is 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4oc4cc6c(cc45)oc4ccccc46)n3)c2)cc1.

What is the InChIKey of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is NTQPQSIXJSTXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-18-32(24-30)43-46-44(33-19-10-17-31(25-33)29-14-5-2-6-15-29)48-45(47-43)36-22-11-21-35-38-27-40-37(26-41(38)50-42(35)36)34-20-7-8-23-39(34)49-40/h1-27H.

What are the key properties of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 641.73 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).