3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene

C50H35N5 — CID 90184128

About 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene

3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene (PubChem CID 90184128) has the molecular formula C50H35N5 and a molecular weight of 705.87 g/mol. Its IUPAC name is 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene.

Molecular Properties

• Compound Name: 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
• PubChem CID: 90184128
• Molecular Formula: C50H35N5
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.29
• IUPAC Name: 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
• SMILES: CC1(C)c2ccccc2-n2ccc3c2c1cc1c2ccccc2n(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c2)c13
• InChI: InChI=1S/C50H35N5/c1-50(2)41-24-10-12-26-44(41)54-28-27-39-45-40(31-42(50)46(39)54)38-23-9-11-25-43(38)55(45)37-22-14-20-35(30-37)34-19-13-21-36(29-34)49-52-47(32-15-5-3-6-16-32)51-48(53-49)33-17-7-4-8-18-33/h3-31H,1-2H3
• InChIKey: ANBKUAGIVRSBEU-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?

The IUPAC name of 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene (CID 90184128) is 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene.

What is the SMILES notation for 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?

The canonical SMILES for 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene is CC1(C)c2ccccc2-n2ccc3c2c1cc1c2ccccc2n(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c2)c13.

What is the InChIKey of 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?

The InChIKey is ANBKUAGIVRSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N5/c1-50(2)41-24-10-12-26-44(41)54-28-27-39-45-40(31-42(50)46(39)54)38-23-9-11-25-43(38)55(45)37-22-14-20-35(30-37)34-19-13-21-36(29-34)49-52-47(32-15-5-3-6-16-32)51-48(53-49)33-17-7-4-8-18-33/h3-31H,1-2H3.

What are the key properties of 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?

3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene has a molecular weight of 705.87 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene is sourced from PubChem (CID 90184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).