1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid

C41H46N2O5 — CID 163329973

About 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid

1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid (PubChem CID 163329973) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid.

Molecular Properties

• Compound Name: 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid
• PubChem CID: 163329973
• Molecular Formula: C41H46N2O5
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.34
• IUPAC Name: 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid
• SMILES: O=C(O)C(=O)O.OC(CN(C1CCCCC1)C1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21
• InChI: InChI=1S/C39H44N2O.C2H2O4/c42-34(27-40(32-20-9-3-10-21-32)33-22-11-4-12-23-33)28-41-38(31-18-7-2-8-19-31)37(30-16-5-1-6-17-30)36-26-25-29-15-13-14-24-35(29)39(36)41;3-1(4)2(5)6/h1-2,5-8,13-19,24-26,32-34,42H,3-4,9-12,20-23,27-28H2;(H,3,4)(H,5,6)
• InChIKey: YOMAHAFKHRTRGW-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid?

The IUPAC name of 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid (CID 163329973) is 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid.

What is the SMILES notation for 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid?

The canonical SMILES for 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(CN(C1CCCCC1)C1CCCCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21.

What is the InChIKey of 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid?

The InChIKey is YOMAHAFKHRTRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O.C2H2O4/c42-34(27-40(32-20-9-3-10-21-32)33-22-11-4-12-23-33)28-41-38(31-18-7-2-8-19-31)37(30-16-5-1-6-17-30)36-26-25-29-15-13-14-24-35(29)39(36)41;3-1(4)2(5)6/h1-2,5-8,13-19,24-26,32-34,42H,3-4,9-12,20-23,27-28H2;(H,3,4)(H,5,6).

What are the key properties of 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid?

1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid has a molecular weight of 646.83 g/mol, XLogP of 8.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dicyclohexylamino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 163329973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).