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

C52H31N5O5S2 — CID 174170576

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

6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol (PubChem CID 174170576) has the molecular formula C52H31N5O5S2 and a molecular weight of 869.98 g/mol. Its IUPAC name is 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 174170576
• Molecular Formula: C52H31N5O5S2
• Molecular Weight: 869.98 g/mol
• Exact Mass: 869.18
• IUPAC Name: 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2ccc3c(c2)c2ccccc2n3-c2cccc3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc(-c8ccccc8)nc7c6)n5)c4c23)c(O)c1O
• InChI: InChI=1S/C52H31N5O5S2/c58-44-41(45(59)47(61)48(62)46(44)60)29-21-23-36-33(25-29)31-15-7-8-17-35(31)57(36)37-18-10-20-40-43(37)42-32(16-9-19-39(42)63-40)51-55-49(27-11-3-1-4-12-27)54-50(56-51)30-22-24-38-34(26-30)53-52(64-38)28-13-5-2-6-14-28/h1-26,58-62H
• InChIKey: IHUZDDJUGDLMIC-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-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol (CID 174170576) is 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol.

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

The canonical SMILES for 6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2ccc3c(c2)c2ccccc2n3-c2cccc3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc(-c8ccccc8)nc7c6)n5)c4c23)c(O)c1O.

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

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

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

6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-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-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174170576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).