9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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

C66H44N6 — CID 89307189

About 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 89307189) has the molecular formula C66H44N6 and a molecular weight of 921.12 g/mol. Its IUPAC name is 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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: 89307189
• Molecular Formula: C66H44N6
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.36
• IUPAC Name: 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)c8)c8ccccc78)c6ccc54)cc3)n2)=CCC1
• InChI: InChI=1S/C66H44N6/c1-5-19-43(20-6-1)55-41-48(42-56(67-55)44-21-7-2-8-22-44)50-37-38-59(52-28-14-13-27-51(50)52)72-58-32-18-16-30-54(58)63-61(72)40-39-60-62(63)53-29-15-17-31-57(53)71(60)49-35-33-47(34-36-49)66-69-64(45-23-9-3-10-24-45)68-65(70-66)46-25-11-4-12-26-46/h1-3,5-11,13-42H,4,12H2
• InChIKey: RWTHKTZAWQVXGE-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 89307189) is 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)c8)c8ccccc78)c6ccc54)cc3)n2)=CCC1.

What is the InChIKey of 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 RWTHKTZAWQVXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N6/c1-5-19-43(20-6-1)55-41-48(42-56(67-55)44-21-7-2-8-22-44)50-37-38-59(52-28-14-13-27-51(50)52)72-58-32-18-16-30-54(58)63-61(72)40-39-60-62(63)53-29-15-17-31-57(53)71(60)49-35-33-47(34-36-49)66-69-64(45-23-9-3-10-24-45)68-65(70-66)46-25-11-4-12-26-46/h1-3,5-11,13-42H,4,12H2.

What are the key properties of 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 921.12 g/mol, XLogP of 16.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-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 89307189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).