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

C57H35N5O5S — CID 174170575

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

6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 174170575) has the molecular formula C57H35N5O5S and a molecular weight of 902.00 g/mol. Its IUPAC name is 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 174170575
• Molecular Formula: C57H35N5O5S
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.24
• IUPAC Name: 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2ccc3c4ccccc4n(-c4cccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)n7)c6c45)c3c2)c(O)c1O
• InChI: InChI=1S/C57H35N5O5S/c63-50-47(51(64)53(66)54(67)52(50)65)32-25-27-38-36-18-8-10-21-41(36)62(44(38)29-32)42-22-12-24-46-49(42)48-39(19-11-23-45(48)68-46)57-59-55(31-13-3-1-4-14-31)58-56(60-57)33-26-28-37-35-17-7-9-20-40(35)61(43(37)30-33)34-15-5-2-6-16-34/h1-30,63-67H
• InChIKey: PLMABSZQRTWMBB-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-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol (CID 174170575) is 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol.

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

The canonical SMILES for 6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2ccc3c4ccccc4n(-c4cccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)n7)c6c45)c3c2)c(O)c1O.

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

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

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

6-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-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-[9-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174170575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).