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

C57H35N5O5S — CID 174171073

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

6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 174171073) has the molecular formula C57H35N5O5S and a molecular weight of 902.00 g/mol. Its IUPAC name is 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 174171073
• Molecular Formula: C57H35N5O5S
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.24
• IUPAC Name: 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2nc(-c3ccc4sc5c(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cccc5c4c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)c(O)c1O
• InChI: InChI=1S/C57H35N5O5S/c63-49-48(50(64)52(66)53(67)51(49)65)57-59-55(33-23-26-44-40(28-33)37-17-8-9-19-42(37)61(44)35-14-5-2-6-15-35)58-56(60-57)34-24-27-47-41(29-34)39-18-11-21-45(54(39)68-47)62-43-20-10-7-16-36(43)38-25-22-32(30-46(38)62)31-12-3-1-4-13-31/h1-30,63-67H
• InChIKey: PVZZWAVCOMKAAM-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 149.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (CID 174171073) is 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

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

The canonical SMILES for 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2nc(-c3ccc4sc5c(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cccc5c4c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)c(O)c1O.

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

The InChIKey is PVZZWAVCOMKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O5S/c63-49-48(50(64)52(66)53(67)51(49)65)57-59-55(33-23-26-44-40(28-33)37-17-8-9-19-42(37)61(44)35-14-5-2-6-15-35)58-56(60-57)34-24-27-47-41(29-34)39-18-11-21-45(54(39)68-47)62-43-20-10-7-16-36(43)38-25-22-32(30-46(38)62)31-12-3-1-4-13-31/h1-30,63-67H.

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

6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 902.00 g/mol, XLogP of 13.63, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(9-phenylcarbazol-3-yl)-6-[6-(2-phenylcarbazol-9-yl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174171073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).