2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid

C46H38Cl2N6O5 — CID 91442791

About 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid

2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid (PubChem CID 91442791) has the molecular formula C46H38Cl2N6O5 and a molecular weight of 825.75 g/mol. Its IUPAC name is 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
• PubChem CID: 91442791
• Molecular Formula: C46H38Cl2N6O5
• Molecular Weight: 825.75 g/mol
• Exact Mass: 824.23
• IUPAC Name: 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
• SMILES: NC(Cc1ccccn1)(Cc1ccccn1)c1c(O)c(Cl)cc2c1Oc1c(cc(Cl)c(O)c1C(N)(Cc1ccccn1)Cc1ccccn1)C2c1ccccc1C(=O)O
• InChI: InChI=1S/C46H38Cl2N6O5/c47-35-21-33-37(31-15-1-2-16-32(31)44(57)58)34-22-36(48)41(56)39(46(50,25-29-13-5-9-19-53-29)26-30-14-6-10-20-54-30)43(34)59-42(33)38(40(35)55)45(49,23-27-11-3-7-17-51-27)24-28-12-4-8-18-52-28/h1-22,37,55-56H,23-26,49-50H2,(H,57,58)
• InChIKey: VSWCCUXEFFPVQK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 190.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.75
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?

The IUPAC name of 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid (CID 91442791) is 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid is NC(Cc1ccccn1)(Cc1ccccn1)c1c(O)c(Cl)cc2c1Oc1c(cc(Cl)c(O)c1C(N)(Cc1ccccn1)Cc1ccccn1)C2c1ccccc1C(=O)O.

What is the InChIKey of 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?

The InChIKey is VSWCCUXEFFPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38Cl2N6O5/c47-35-21-33-37(31-15-1-2-16-32(31)44(57)58)34-22-36(48)41(56)39(46(50,25-29-13-5-9-19-53-29)26-30-14-6-10-20-54-30)43(34)59-42(33)38(40(35)55)45(49,23-27-11-3-7-17-51-27)24-28-12-4-8-18-52-28/h1-22,37,55-56H,23-26,49-50H2,(H,57,58).

What are the key properties of 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid?

2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid has a molecular weight of 825.75 g/mol, XLogP of 8.25, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 91442791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).