14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

C49H27N5O3 — CID 177085947

About 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (PubChem CID 177085947) has the molecular formula C49H27N5O3 and a molecular weight of 733.79 g/mol. Its IUPAC name is 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• PubChem CID: 177085947
• Molecular Formula: C49H27N5O3
• Molecular Weight: 733.79 g/mol
• Exact Mass: 733.21
• IUPAC Name: 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2nc3cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6oc7ccc8oc(-c9ccccc9)nc8c7c6c6ccccc56)n4)ccc3o2)cc1
• InChI: InChI=1S/C49H27N5O3/c1-3-12-29(13-4-1)48-50-37-26-33(21-22-38(37)56-48)46-52-45(32-20-19-28-11-7-8-16-31(28)25-32)53-47(54-46)36-27-41-42(35-18-10-9-17-34(35)36)43-39(55-41)23-24-40-44(43)51-49(57-40)30-14-5-2-6-15-30/h1-27H
• InChIKey: NBUFKMNXGPWUGD-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 103.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.79
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The IUPAC name of 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (CID 177085947) is 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

What is the SMILES notation for 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The canonical SMILES for 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is c1ccc(-c2nc3cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6oc7ccc8oc(-c9ccccc9)nc8c7c6c6ccccc56)n4)ccc3o2)cc1.

What is the InChIKey of 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

The InChIKey is NBUFKMNXGPWUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O3/c1-3-12-29(13-4-1)48-50-37-26-33(21-22-38(37)56-48)46-52-45(32-20-19-28-11-7-8-16-31(28)25-32)53-47(54-46)36-27-41-42(35-18-10-9-17-34(35)36)43-39(55-41)23-24-40-44(43)51-49(57-40)30-14-5-2-6-15-30/h1-27H.

What are the key properties of 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?

14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene has a molecular weight of 733.79 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-naphthalen-2-yl-6-(2-phenyl-1,3-benzoxazol-5-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is sourced from PubChem (CID 177085947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).