9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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

C49H34N4O — CID 155160141

About 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 155160141) has the molecular formula C49H34N4O and a molecular weight of 694.84 g/mol. Its IUPAC name is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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: 155160141
• Molecular Formula: C49H34N4O
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.27
• IUPAC Name: 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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: Cc1cc(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)c2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C49H34N4O/c1-29-28-39(53-37-24-14-11-21-33(37)43-38(53)27-26-36-42(43)32-20-10-13-23-35(32)49(36,2)3)45-44(34-22-12-15-25-40(34)54-45)41(29)48-51-46(30-16-6-4-7-17-30)50-47(52-48)31-18-8-5-9-19-31/h4-28H,1-3H3
• InChIKey: GTLIFNBUXSTFGO-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 155160141) is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 Cc1cc(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)c2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 GTLIFNBUXSTFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4O/c1-29-28-39(53-37-24-14-11-21-33(37)43-38(53)27-26-36-42(43)32-20-10-13-23-35(32)49(36,2)3)45-44(34-22-12-15-25-40(34)54-45)41(29)48-51-46(30-16-6-4-7-17-30)50-47(52-48)31-18-8-5-9-19-31/h4-28H,1-3H3.

What are the key properties of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 694.84 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-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 155160141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).