2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C48H33N3 — CID 164721430

About 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164721430) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164721430
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3c21
• InChI: InChI=1S/C48H33N3/c1-48(2)41-19-10-9-18-40(41)44-39-25-22-30-20-21-35-28-34(23-24-37(35)43(30)38(39)26-27-42(44)48)33-16-11-17-36(29-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32/h3-29H,1-2H3
• InChIKey: QWGASFDFUHXABG-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164721430) is 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3c21.

What is the InChIKey of 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is QWGASFDFUHXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)41-19-10-9-18-40(41)44-39-25-22-30-20-21-35-28-34(23-24-37(35)43(30)38(39)26-27-42(44)48)33-16-11-17-36(29-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32/h3-29H,1-2H3.

What are the key properties of 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164721430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).