2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine

C42H29N3 — CID 163873036

About 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine

2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 163873036) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 163873036
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C42H29N3/c1-42(2)35-20-12-11-19-33(35)37-34-24-21-28-25-29(22-23-30(28)36(34)31-17-9-10-18-32(31)38(37)42)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3
• InChIKey: PMMIUJKIXOGPPA-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	10.64
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-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine (CID 163873036) is 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PMMIUJKIXOGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-42(2)35-20-12-11-19-33(35)37-34-24-21-28-25-29(22-23-30(28)36(34)31-17-9-10-18-32(31)38(37)42)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3.

What are the key properties of 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?

2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 575.72 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163873036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).