2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine

C72H58N6 — CID 58454340

About 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine

2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine (PubChem CID 58454340) has the molecular formula C72H58N6 and a molecular weight of 1007.30 g/mol. Its IUPAC name is 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
• PubChem CID: 58454340
• Molecular Formula: C72H58N6
• Molecular Weight: 1007.30 g/mol
• Exact Mass: 1006.47
• IUPAC Name: 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
• SMILES: Cc1cc(C)c(-c2nc(-c3ccc4c(c3)c3cccc5c6cc7c8ccc(-c9nc(-c%10c(C)cc(C)cc%10C)nc(-c%10c(C)cc(C)cc%10C)n9)cc8c8cccc(c6cc4c35)c87)nc(-c3c(C)cc(C)cc3C)n2)c(C)c1
• InChI: InChI=1S/C72H58N6/c1-35-23-39(5)61(40(6)24-35)69-73-67(74-70(77-69)62-41(7)25-36(2)26-42(62)8)47-19-21-49-55(31-47)51-15-13-17-53-58-34-60-50-22-20-48(32-56(50)52-16-14-18-54(66(52)60)57(58)33-59(49)65(51)53)68-75-71(63-43(9)27-37(3)28-44(63)10)78-72(76-68)64-45(11)29-38(4)30-46(64)12/h13-34H,1-12H3
• InChIKey: MYOLVLVKVCMOLD-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.30
LogP ≤ 5	18.71
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-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine (CID 58454340) is 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine is Cc1cc(C)c(-c2nc(-c3ccc4c(c3)c3cccc5c6cc7c8ccc(-c9nc(-c%10c(C)cc(C)cc%10C)nc(-c%10c(C)cc(C)cc%10C)n9)cc8c8cccc(c6cc4c35)c87)nc(-c3c(C)cc(C)cc3C)n2)c(C)c1.

What is the InChIKey of 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?

The InChIKey is MYOLVLVKVCMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N6/c1-35-23-39(5)61(40(6)24-35)69-73-67(74-70(77-69)62-41(7)25-36(2)26-42(62)8)47-19-21-49-55(31-47)51-15-13-17-53-58-34-60-50-22-20-48(32-56(50)52-16-14-18-54(66(52)60)57(58)33-59(49)65(51)53)68-75-71(63-43(9)27-37(3)28-44(63)10)78-72(76-68)64-45(11)29-38(4)30-46(64)12/h13-34H,1-12H3.

What are the key properties of 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?

2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine has a molecular weight of 1007.30 g/mol, XLogP of 18.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58454340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).