9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H39N7 — CID 162481673

About 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 162481673) has the molecular formula C57H39N7 and a molecular weight of 821.99 g/mol. Its IUPAC name is 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 162481673
• Molecular Formula: C57H39N7
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.33
• IUPAC Name: 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C57H39N7/c1-57(2)44-29-17-15-27-41(44)49-45(57)32-34-48-50(49)42-28-16-18-30-46(42)64(48)47-33-31-40(55-60-51(36-19-7-3-8-20-36)58-52(61-55)37-21-9-4-10-22-37)35-43(47)56-62-53(38-23-11-5-12-24-38)59-54(63-56)39-25-13-6-14-26-39/h3-35H,1-2H3
• InChIKey: AYIVWKVTIJGTIV-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 162481673) is 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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 AYIVWKVTIJGTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N7/c1-57(2)44-29-17-15-27-41(44)49-45(57)32-34-48-50(49)42-28-16-18-30-46(42)64(48)47-33-31-40(55-60-51(36-19-7-3-8-20-36)58-52(61-55)37-21-9-4-10-22-37)35-43(47)56-62-53(38-23-11-5-12-24-38)59-54(63-56)39-25-13-6-14-26-39/h3-35H,1-2H3.

What are the key properties of 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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 821.99 g/mol, XLogP of 13.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[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 162481673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).