4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione

C41H35N3O3 — CID 73355332

IUPAC4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C41H35N3O3/c45-39-32-21-11-10-20-31(32)35-33(28-14-4-1-5-15-28)37-38(34(36(35)39)29-16-6-2-7-17-29)41(47)44(40(37)46)23-13-12-22-42-24-26-43(27-25-42)30-18-8-3-9-19-30/h1-11,14-21H,12-13,22-27H2
InChIKeyHJVQULBMLWUABJ-UHFFFAOYSA-N
MW617.75 g/mol
LogP6.84
Rot. Bonds8

About 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione

4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione (PubChem CID 73355332) has the molecular formula C41H35N3O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione.

Molecular Properties

Compound Name4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione
PubChem CID73355332
Molecular FormulaC41H35N3O3
Molecular Weight617.75 g/mol
Exact Mass617.27
IUPAC Name4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C41H35N3O3/c45-39-32-21-11-10-20-31(32)35-33(28-14-4-1-5-15-28)37-38(34(36(35)39)29-16-6-2-7-17-29)41(47)44(40(37)46)23-13-12-22-42-24-26-43(27-25-42)30-18-8-3-9-19-30/h1-11,14-21H,12-13,22-27H2
InChIKeyHJVQULBMLWUABJ-UHFFFAOYSA-N
XLogP6.84
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The IUPAC name of 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione (CID 73355332) is 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione.
What is the SMILES notation for 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The canonical SMILES for 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione is O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5)CC4)c(=O)c3c(-c3ccccc3)c12.
What is the InChIKey of 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione?
The InChIKey is HJVQULBMLWUABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O3/c45-39-32-21-11-10-20-31(32)35-33(28-14-4-1-5-15-28)37-38(34(36(35)39)29-16-6-2-7-17-29)41(47)44(40(37)46)23-13-12-22-42-24-26-43(27-25-42)30-18-8-3-9-19-30/h1-11,14-21H,12-13,22-27H2.
What are the key properties of 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione?
4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione has a molecular weight of 617.75 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione is sourced from PubChem (CID 73355332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).