2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C52H35N3 — CID 164721888

About 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164721888) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164721888
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)ccc5c43)cc21
• InChI: InChI=1S/C52H35N3/c1-52(2)46-20-12-11-19-42(46)45-31-44-37(30-47(45)52)24-22-32-21-23-36-29-35(25-26-39(36)48(32)44)38-27-28-43(41-18-10-9-17-40(38)41)51-54-49(33-13-5-3-6-14-33)53-50(55-51)34-15-7-4-8-16-34/h3-31H,1-2H3
• InChIKey: XIMBWZKCPKFBOP-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-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 164721888) is 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)ccc5c43)cc21.

What is the InChIKey of 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

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

What are the key properties of 2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-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-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164721888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).