16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C52H36N4 — CID 139365739

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 139365739) has the molecular formula C52H36N4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 139365739
• Molecular Formula: C52H36N4
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.29
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: CC1(C)c2cc3ccc(-c4ccccc4)cc3cc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
• InChI: InChI=1S/C52H36N4/c1-52(2)45-30-37-26-25-36(33-15-6-3-7-16-33)27-39(37)29-42(45)43-31-44-41-23-12-13-24-47(41)56(48(44)32-46(43)52)40-22-14-21-38(28-40)51-54-49(34-17-8-4-9-18-34)53-50(55-51)35-19-10-5-11-20-35/h3-32H,1-2H3
• InChIKey: PAFYSXHCZMHECJ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 139365739) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is CC1(C)c2cc3ccc(-c4ccccc4)cc3cc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is PAFYSXHCZMHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4/c1-52(2)45-30-37-26-25-36(33-15-6-3-7-16-33)27-39(37)29-42(45)43-31-44-41-23-12-13-24-47(41)56(48(44)32-46(43)52)40-22-14-21-38(28-40)51-54-49(34-17-8-4-9-18-34)53-50(55-51)35-19-10-5-11-20-35/h3-32H,1-2H3.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 716.89 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 139365739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).