2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C52H35N3 — CID 164721808

About 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164721808) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164721808
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
• InChI: InChI=1S/C52H35N3/c1-52(2)45-24-14-13-23-43(45)47-44-28-26-35-31-34(25-27-37(35)46(44)40-21-11-12-22-41(40)48(47)52)36-29-30-42(39-20-10-9-19-38(36)39)51-54-49(32-15-5-3-6-16-32)53-50(55-51)33-17-7-4-8-18-33/h3-31H,1-2H3
• InChIKey: YIUKTXROCBZFDD-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	13.46
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-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 164721808) is 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21.

What is the InChIKey of 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YIUKTXROCBZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)45-24-14-13-23-43(45)47-44-28-26-35-31-34(25-27-37(35)46(44)40-21-11-12-22-41(40)48(47)52)36-29-30-42(39-20-10-9-19-38(36)39)51-54-49(32-15-5-3-6-16-32)53-50(55-51)33-17-7-4-8-18-33/h3-31H,1-2H3.

What are the key properties of 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 701.87 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).