2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine

C48H31N3S — CID 164721897

About 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine

2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 164721897) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 164721897
• Molecular Formula: C48H31N3S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.22
• IUPAC Name: 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6sc7ccccc7c6c5)n4)ccc3c1c1ccccc21
• InChI: InChI=1S/C48H31N3S/c1-48(2)39-18-10-8-17-36(39)43-35-16-7-6-15-34(35)42-32-23-21-30(26-29(32)20-24-37(42)44(43)48)46-49-45(28-12-4-3-5-13-28)50-47(51-46)31-22-25-41-38(27-31)33-14-9-11-19-40(33)52-41/h3-27H,1-2H3
• InChIKey: CZONRIGBIHILFA-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine (CID 164721897) is 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6sc7ccccc7c6c5)n4)ccc3c1c1ccccc21.

What is the InChIKey of 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is CZONRIGBIHILFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-48(2)39-18-10-8-17-36(39)43-35-16-7-6-15-34(35)42-32-23-21-30(26-29(32)20-24-37(42)44(43)48)46-49-45(28-12-4-3-5-13-28)50-47(51-46)31-22-25-41-38(27-31)33-14-9-11-19-40(33)52-41/h3-27H,1-2H3.

What are the key properties of 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 681.86 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164721897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).