18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

C45H25N5O3 — CID 177086070

About 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (PubChem CID 177086070) has the molecular formula C45H25N5O3 and a molecular weight of 683.73 g/mol. Its IUPAC name is 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
• PubChem CID: 177086070
• Molecular Formula: C45H25N5O3
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.20
• IUPAC Name: 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc4ccc5oc6ccc7nc(-c8ccccc8)oc7c6c5c4c3)n2)cc1
• InChI: InChI=1S/C45H25N5O3/c1-3-9-27(10-4-1)41-48-42(28-16-18-30(19-17-28)44-46-33-13-7-8-14-35(33)52-44)50-43(49-41)31-20-15-26-21-23-36-38(32(26)25-31)39-37(51-36)24-22-34-40(39)53-45(47-34)29-11-5-2-6-12-29/h1-25H
• InChIKey: KPAIFPJYXQERMI-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 103.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The IUPAC name of 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (CID 177086070) is 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The canonical SMILES for 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc4ccc5oc6ccc7nc(-c8ccccc8)oc7c6c5c4c3)n2)cc1.

What is the InChIKey of 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The InChIKey is KPAIFPJYXQERMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5O3/c1-3-9-27(10-4-1)41-48-42(28-16-18-30(19-17-28)44-46-33-13-7-8-14-35(33)52-44)50-43(49-41)31-20-15-26-21-23-36-38(32(26)25-31)39-37(51-36)24-22-34-40(39)53-45(47-34)29-11-5-2-6-12-29/h1-25H.

What are the key properties of 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene has a molecular weight of 683.73 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).