18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione

C49H29N7S — CID 165126015

About 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione (PubChem CID 165126015) has the molecular formula C49H29N7S and a molecular weight of 747.89 g/mol. Its IUPAC name is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione.

Molecular Properties

• Compound Name: 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione
• PubChem CID: 165126015
• Molecular Formula: C49H29N7S
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.22
• IUPAC Name: 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione
• SMILES: S=c1c2ccccc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C49H29N7S/c57-48-35-21-8-7-20-34(35)43-44(36-22-10-13-25-40(36)55-42-26-14-11-23-38(42)50-47(43)55)54(48)32-27-28-41-37(29-32)33-19-9-12-24-39(33)56(41)49-52-45(30-15-3-1-4-16-30)51-46(53-49)31-17-5-2-6-18-31/h1-29H
• InChIKey: AJZLWSZUTLNHLW-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 65.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione?

The IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione (CID 165126015) is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione.

What is the SMILES notation for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione?

The canonical SMILES for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione is S=c1c2ccccc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione?

The InChIKey is AJZLWSZUTLNHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7S/c57-48-35-21-8-7-20-34(35)43-44(36-22-10-13-25-40(36)55-42-26-14-11-23-38(42)50-47(43)55)54(48)32-27-28-41-37(29-32)33-19-9-12-24-39(33)56(41)49-52-45(30-15-3-1-4-16-30)51-46(53-49)31-17-5-2-6-18-31/h1-29H.

What are the key properties of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione?

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione has a molecular weight of 747.89 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione is sourced from PubChem (CID 165126015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).