6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

C52H31N5O5S2 — CID 174171144

About 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 174171144) has the molecular formula C52H31N5O5S2 and a molecular weight of 869.98 g/mol. Its IUPAC name is 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 174171144
• Molecular Formula: C52H31N5O5S2
• Molecular Weight: 869.98 g/mol
• Exact Mass: 869.18
• IUPAC Name: 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2nc(-c3ccc4sc(-c5ccccc5)nc4c3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c4sc5ccccc5c34)n2)c(O)c1O
• InChI: InChI=1S/C52H31N5O5S2/c58-43-42(44(59)46(61)47(62)45(43)60)51-55-49(30-20-24-40-35(26-30)53-52(64-40)28-13-5-2-6-14-28)54-50(56-51)33-21-23-38(48-41(33)32-16-8-10-18-39(32)63-48)57-36-17-9-7-15-31(36)34-25-29(19-22-37(34)57)27-11-3-1-4-12-27/h1-26,58-62H
• InChIKey: OIGWKICQRLTWQC-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 157.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.98
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (CID 174171144) is 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2nc(-c3ccc4sc(-c5ccccc5)nc4c3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c4sc5ccccc5c34)n2)c(O)c1O.

What is the InChIKey of 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is OIGWKICQRLTWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5O5S2/c58-43-42(44(59)46(61)47(62)45(43)60)51-55-49(30-20-24-40-35(26-30)53-52(64-40)28-13-5-2-6-14-28)54-50(56-51)33-21-23-38(48-41(33)32-16-8-10-18-39(32)63-48)57-36-17-9-7-15-31(36)34-25-29(19-22-37(34)57)27-11-3-1-4-12-27/h1-26,58-62H.

What are the key properties of 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 869.98 g/mol, XLogP of 12.81, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-phenyl-1,3-benzothiazol-5-yl)-6-[4-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174171144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).