2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine

C40H26N6 — CID 59546809

About 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine

2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine (PubChem CID 59546809) has the molecular formula C40H26N6 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine
• PubChem CID: 59546809
• Molecular Formula: C40H26N6
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine
• SMILES: Cc1nc(C)nc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3nc(C)nc(C)n3)c3c6cccc7cccc(c23)c76)c54)n1
• InChI: InChI=1S/C40H26N6/c1-19-41-20(2)44-39(43-19)37-31-18-30-25-13-6-5-12-24(25)26-14-9-17-29(33(26)30)34(31)38(40-45-21(3)42-22(4)46-40)36-28-16-8-11-23-10-7-15-27(32(23)28)35(36)37/h5-18H,1-4H3
• InChIKey: FMLSDUGHOJBBHG-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The IUPAC name of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine (CID 59546809) is 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine is Cc1nc(C)nc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3nc(C)nc(C)n3)c3c6cccc7cccc(c23)c76)c54)n1.

What is the InChIKey of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The InChIKey is FMLSDUGHOJBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N6/c1-19-41-20(2)44-39(43-19)37-31-18-30-25-13-6-5-12-24(25)26-14-9-17-29(33(26)30)34(31)38(40-45-21(3)42-22(4)46-40)36-28-16-8-11-23-10-7-15-27(32(23)28)35(36)37/h5-18H,1-4H3.

What are the key properties of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine has a molecular weight of 590.69 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine is sourced from PubChem (CID 59546809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).