9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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

C60H49N5 — CID 167267776

About 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 167267776) has the molecular formula C60H49N5 and a molecular weight of 840.09 g/mol. Its IUPAC name is 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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: 167267776
• Molecular Formula: C60H49N5
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.40
• IUPAC Name: 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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: CC1CC(C)(C)c2ccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)c6ccc54)cc3)cc2C1(C)C
• InChI: InChI=1S/C60H49N5/c1-38-37-59(2,3)48-33-30-44(36-49(48)60(38,4)5)41-28-31-45(32-29-41)64-50-22-14-12-20-46(50)54-52(64)34-35-53-55(54)47-21-13-15-23-51(47)65(53)58-62-56(42-18-10-7-11-19-42)61-57(63-58)43-26-24-40(25-27-43)39-16-8-6-9-17-39/h6-36,38H,37H2,1-5H3
• InChIKey: XFGOHOUCQNCKLH-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 167267776) is 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 CC1CC(C)(C)c2ccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)c6ccc54)cc3)cc2C1(C)C.

What is the InChIKey of 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 XFGOHOUCQNCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N5/c1-38-37-59(2,3)48-33-30-44(36-49(48)60(38,4)5)41-28-31-45(32-29-41)64-50-22-14-12-20-46(50)54-52(64)34-35-53-55(54)47-21-13-15-23-51(47)65(53)58-62-56(42-18-10-7-11-19-42)61-57(63-58)43-26-24-40(25-27-43)39-16-8-6-9-17-39/h6-36,38H,37H2,1-5H3.

What are the key properties of 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 840.09 g/mol, XLogP of 15.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(5,5,7,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-14-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-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 167267776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).