3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene

C40H30N4 — CID 163916491

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene (PubChem CID 163916491) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene
• PubChem CID: 163916491
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene
• SMILES: CC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1cc1c3c4c(ccc23)C=CCC4=CC1
• InChI: InChI=1S/C40H30N4/c1-40(2)31-18-9-10-19-33(31)44(36-30-23-22-26-17-11-16-25-20-21-29(24-32(36)40)35(30)34(25)26)39-42-37(27-12-5-3-6-13-27)41-38(43-39)28-14-7-4-8-15-28/h3-15,17-20,22-24H,16,21H2,1-2H3
• InChIKey: QWSBBZMIAVDTKI-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene (CID 163916491) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene is CC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1cc1c3c4c(ccc23)C=CCC4=CC1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene?

The InChIKey is QWSBBZMIAVDTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-40(2)31-18-9-10-19-33(31)44(36-30-23-22-26-17-11-16-25-20-21-29(24-32(36)40)35(30)34(25)26)39-42-37(27-12-5-3-6-13-27)41-38(43-39)28-14-7-4-8-15-28/h3-15,17-20,22-24H,16,21H2,1-2H3.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene has a molecular weight of 566.71 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene is sourced from PubChem (CID 163916491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).