5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole

C76H46N8O — CID 137458833

About 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole

5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole (PubChem CID 137458833) has the molecular formula C76H46N8O and a molecular weight of 1087.26 g/mol. Its IUPAC name is 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole
• PubChem CID: 137458833
• Molecular Formula: C76H46N8O
• Molecular Weight: 1087.26 g/mol
• Exact Mass: 1086.38
• IUPAC Name: 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)nc(-c3cccc(-c4ccc5c6c7c8ccccc8n(-c8ccc9ocnc9c8)c7ccc6n(-c6ccccc6)c5c4)c3)n2)cc1
• InChI: InChI=1S/C76H46N8O/c1-4-17-47(18-5-1)74-78-75(48-31-34-54(35-32-48)82-62-29-14-11-26-57(62)71-65(82)39-38-64-70(71)56-25-10-13-28-61(56)81(64)52-21-6-2-7-22-52)80-76(79-74)51-20-16-19-49(43-51)50-33-37-59-68(44-50)83(53-23-8-3-9-24-53)66-40-41-67-72(73(59)66)58-27-12-15-30-63(58)84(67)55-36-42-69-60(45-55)77-46-85-69/h1-46H
• InChIKey: LPXMVYLNQDTUGO-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 84.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.26
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole?

The IUPAC name of 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole (CID 137458833) is 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole?

The canonical SMILES for 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)nc(-c3cccc(-c4ccc5c6c7c8ccccc8n(-c8ccc9ocnc9c8)c7ccc6n(-c6ccccc6)c5c4)c3)n2)cc1.

What is the InChIKey of 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole?

The InChIKey is LPXMVYLNQDTUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N8O/c1-4-17-47(18-5-1)74-78-75(48-31-34-54(35-32-48)82-62-29-14-11-26-57(62)71-65(82)39-38-64-70(71)56-25-10-13-28-61(56)81(64)52-21-6-2-7-22-52)80-76(79-74)51-20-16-19-49(43-51)50-33-37-59-68(44-50)83(53-23-8-3-9-24-53)66-40-41-67-72(73(59)66)58-27-12-15-30-63(58)84(67)55-36-42-69-60(45-55)77-46-85-69/h1-46H.

What are the key properties of 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole?

5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole has a molecular weight of 1087.26 g/mol, XLogP of 19.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[14-phenyl-17-[3-[4-phenyl-6-[4-(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-nonaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).