6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol

C48H34N2O5 — CID 144560235

About 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol

6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 144560235) has the molecular formula C48H34N2O5 and a molecular weight of 718.81 g/mol. Its IUPAC name is 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 144560235
• Molecular Formula: C48H34N2O5
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.25
• IUPAC Name: 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(N2c3ccccc3C3C=C(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)C=CC32)c(O)c1O
• InChI: InChI=1S/C48H34N2O5/c51-44-43(45(52)47(54)48(55)46(44)53)50-40-16-7-5-14-36(40)38-27-33(22-24-42(38)50)32-21-23-41-37(26-32)35-13-4-6-15-39(35)49(41)34-12-8-11-31(25-34)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27,38,42,51-55H
• InChIKey: YWYNXLJJSCZUFP-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 109.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol (CID 144560235) is 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol.

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

The canonical SMILES for 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(N2c3ccccc3C3C=C(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)C=CC32)c(O)c1O.

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

The InChIKey is YWYNXLJJSCZUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O5/c51-44-43(45(52)47(54)48(55)46(44)53)50-40-16-7-5-14-36(40)38-27-33(22-24-42(38)50)32-21-23-41-37(26-32)35-13-4-6-15-39(35)49(41)34-12-8-11-31(25-34)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27,38,42,51-55H.

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

6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 718.81 g/mol, XLogP of 10.90, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 144560235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).