9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene

C44H29N5 — CID 90193692

About 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene

9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene (PubChem CID 90193692) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene.

Molecular Properties

• Compound Name: 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene
• PubChem CID: 90193692
• Molecular Formula: C44H29N5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.24
• IUPAC Name: 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene
• SMILES: c1ccc(-c2nn(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C44H29N5/c1-4-14-30(15-5-1)43-44(31-16-6-2-7-17-31)46-49(45-43)34-26-24-33(25-27-34)48-38-23-13-11-21-36(38)42-40(48)29-28-39-41(42)35-20-10-12-22-37(35)47(39)32-18-8-3-9-19-32/h1-29H
• InChIKey: UYEZLBODNFZRSF-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene?

The IUPAC name of 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene (CID 90193692) is 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene.

What is the SMILES notation for 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene?

The canonical SMILES for 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene is c1ccc(-c2nn(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)nc2-c2ccccc2)cc1.

What is the InChIKey of 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene?

The InChIKey is UYEZLBODNFZRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-4-14-30(15-5-1)43-44(31-16-6-2-7-17-31)46-49(45-43)34-26-24-33(25-27-34)48-38-23-13-11-21-36(38)42-40(48)29-28-39-41(42)35-20-10-12-22-37(35)47(39)32-18-8-3-9-19-32/h1-29H.

What are the key properties of 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene?

9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene has a molecular weight of 627.75 g/mol, XLogP of 10.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,5-diphenyltriazol-2-yl)phenyl]-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-nonaene is sourced from PubChem (CID 90193692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).