5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole

C66H40N6O4 — CID 135252802

About 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole

5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole (PubChem CID 135252802) has the molecular formula C66H40N6O4 and a molecular weight of 981.08 g/mol. Its IUPAC name is 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole
• PubChem CID: 135252802
• Molecular Formula: C66H40N6O4
• Molecular Weight: 981.08 g/mol
• Exact Mass: 980.31
• IUPAC Name: 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole
• SMILES: c1ccc2c(c1)c1c3c4ccccc4n(-c4cc(-c5ccc(-c6ccno6)cc5)cc(-c5ccc(-c6ccno6)cc5)c4)c3ccc1n2-c1cc(-c2ccc(-c3ccno3)cc2)cc(-c2ccc(-c3ccno3)cc2)c1
• InChI: InChI=1S/C66H40N6O4/c1-3-7-57-55(5-1)65-59(71(57)53-37-49(41-9-17-45(18-10-41)61-27-31-67-73-61)35-50(38-53)42-11-19-46(20-12-42)62-28-32-68-74-62)25-26-60-66(65)56-6-2-4-8-58(56)72(60)54-39-51(43-13-21-47(22-14-43)63-29-33-69-75-63)36-52(40-54)44-15-23-48(24-16-44)64-30-34-70-76-64/h1-40H
• InChIKey: YMHVQJAKSXRKNU-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 113.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.08
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole?

The IUPAC name of 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole (CID 135252802) is 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole.

What is the SMILES notation for 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole?

The canonical SMILES for 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole is c1ccc2c(c1)c1c3c4ccccc4n(-c4cc(-c5ccc(-c6ccno6)cc5)cc(-c5ccc(-c6ccno6)cc5)c4)c3ccc1n2-c1cc(-c2ccc(-c3ccno3)cc2)cc(-c2ccc(-c3ccno3)cc2)c1.

What is the InChIKey of 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole?

The InChIKey is YMHVQJAKSXRKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6O4/c1-3-7-57-55(5-1)65-59(71(57)53-37-49(41-9-17-45(18-10-41)61-27-31-67-73-61)35-50(38-53)42-11-19-46(20-12-42)62-28-32-68-74-62)25-26-60-66(65)56-6-2-4-8-58(56)72(60)54-39-51(43-13-21-47(22-14-43)63-29-33-69-75-63)36-52(40-54)44-15-23-48(24-16-44)64-30-34-70-76-64/h1-40H.

What are the key properties of 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole?

5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole has a molecular weight of 981.08 g/mol, XLogP of 17.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[14-[3,5-bis[4-(1,2-oxazol-5-yl)phenyl]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]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole is sourced from PubChem (CID 135252802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).