9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole

C51H30N4S — CID 166845230

About 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole

9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 166845230) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 166845230
• Molecular Formula: C51H30N4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.22
• IUPAC Name: 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3cccc4cc5c(cc34)sc3c5ccc4ccc5ccccc5c43)n2)cc1
• InChI: InChI=1S/C51H30N4S/c1-3-13-33(14-4-1)49-52-50(35-25-27-45-42(29-35)38-19-9-10-21-44(38)55(45)36-16-5-2-6-17-36)54-51(53-49)40-20-11-15-34-28-43-39-26-24-32-23-22-31-12-7-8-18-37(31)47(32)48(39)56-46(43)30-41(34)40/h1-30H
• InChIKey: QXAUKGHSBQBRRY-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole (CID 166845230) is 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3cccc4cc5c(cc34)sc3c5ccc4ccc5ccccc5c43)n2)cc1.

What is the InChIKey of 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is QXAUKGHSBQBRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c1-3-13-33(14-4-1)49-52-50(35-25-27-45-42(29-35)38-19-9-10-21-44(38)55(45)36-16-5-2-6-17-36)54-51(53-49)40-20-11-15-34-28-43-39-26-24-32-23-22-31-12-7-8-18-37(31)47(32)48(39)56-46(43)30-41(34)40/h1-30H.

What are the key properties of 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole?

9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 730.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaen-21-yl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 166845230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).