2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine

C48H42N6 — CID 58068271

About 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine

2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine (PubChem CID 58068271) has the molecular formula C48H42N6 and a molecular weight of 702.91 g/mol. Its IUPAC name is 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine
• PubChem CID: 58068271
• Molecular Formula: C48H42N6
• Molecular Weight: 702.91 g/mol
• Exact Mass: 702.35
• IUPAC Name: 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),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)c3c6cc(C(C)(C)C)cc7cc(C(C)(C)C)cc(c23)c76)c54)n1
• InChI: InChI=1S/C48H42N6/c1-23-49-24(2)52-45(51-23)43-37-22-34-31-15-12-11-14-30(31)32-16-13-17-33(39(32)34)40(37)44(46-53-25(3)50-26(4)54-46)42-36-21-29(48(8,9)10)19-27-18-28(47(5,6)7)20-35(38(27)36)41(42)43/h11-22H,1-10H3
• InChIKey: HWMCONZZFFMSGV-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	12.17
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-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The IUPAC name of 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine (CID 58068271) is 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine.

What is the SMILES notation for 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The canonical SMILES for 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),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)c3c6cc(C(C)(C)C)cc7cc(C(C)(C)C)cc(c23)c76)c54)n1.

What is the InChIKey of 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

The InChIKey is HWMCONZZFFMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N6/c1-23-49-24(2)52-45(51-23)43-37-22-34-31-15-12-11-14-30(31)32-16-13-17-33(39(32)34)40(37)44(46-53-25(3)50-26(4)54-46)42-36-21-29(48(8,9)10)19-27-18-28(47(5,6)7)20-35(38(27)36)41(42)43/h11-22H,1-10H3.

What are the key properties of 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine?

2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine has a molecular weight of 702.91 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,11-ditert-butyl-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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine is sourced from PubChem (CID 58068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).