9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol

C44H28O8 — CID 170600421

About 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol

9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 170600421) has the molecular formula C44H28O8 and a molecular weight of 684.70 g/mol. Its IUPAC name is 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

• Compound Name: 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
• PubChem CID: 170600421
• Molecular Formula: C44H28O8
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.18
• IUPAC Name: 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
• SMILES: Oc1c(O)c(O)c2c(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3)c2c1O
• InChI: InChI=1S/C44H28O8/c45-37-33-31(22-10-2-1-3-11-22)34-36(40(48)44(52)42(50)38(34)46)32(35(33)39(47)43(51)41(37)49)24-13-8-12-23(19-24)29-20-25-18-17-21-9-4-5-14-26(21)30(25)28-16-7-6-15-27(28)29/h1-20,45-52H
• InChIKey: DRZQYSNDKGMLLT-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 161.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?

The IUPAC name of 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol (CID 170600421) is 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol.

What is the SMILES notation for 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?

The canonical SMILES for 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3)c2c1O.

What is the InChIKey of 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?

The InChIKey is DRZQYSNDKGMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O8/c45-37-33-31(22-10-2-1-3-11-22)34-36(40(48)44(52)42(50)38(34)46)32(35(33)39(47)43(51)41(37)49)24-13-8-12-23(19-24)29-20-25-18-17-21-9-4-5-14-26(21)30(25)28-16-7-6-15-27(28)29/h1-20,45-52H.

What are the key properties of 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?

9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 684.70 g/mol, XLogP of 10.10, 3 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 170600421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).