4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene

C42H31N5 — CID 71241834

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene (PubChem CID 71241834) has the molecular formula C42H31N5 and a molecular weight of 605.75 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene.

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene
• PubChem CID: 71241834
• Molecular Formula: C42H31N5
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.26
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene
• SMILES: CC1(C)c2ccccc2-n2c3c1cccc3c1ccc3c(c12)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C1C=CC=CC31
• InChI: InChI=1S/C42H31N5/c1-42(2)32-20-10-12-23-35(32)46-36-29(19-13-21-33(36)42)31-25-24-30-28-18-9-11-22-34(28)47(38(30)37(31)46)41-44-39(26-14-5-3-6-15-26)43-40(45-41)27-16-7-4-8-17-27/h3-25,28,34H,1-2H3
• InChIKey: ZSIQKTYKHWCPMQ-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene (CID 71241834) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene.

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene is CC1(C)c2ccccc2-n2c3c1cccc3c1ccc3c(c12)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C1C=CC=CC31.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene?

The InChIKey is ZSIQKTYKHWCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5/c1-42(2)32-20-10-12-23-35(32)46-36-29(19-13-21-33(36)42)31-25-24-30-28-18-9-11-22-34(28)47(38(30)37(31)46)41-44-39(26-14-5-3-6-15-26)43-40(45-41)27-16-7-4-8-17-27/h3-25,28,34H,1-2H3.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene has a molecular weight of 605.75 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene is sourced from PubChem (CID 71241834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).