1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione

C52H42N4O4 — CID 71460796

IUPAC1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(c4ccccc4)C3)C1c1ccccc1)c1ccccc1N2
InChIInChI=1S/C52H42N4O4/c57-45-31-37(33-17-5-1-6-18-33)29-41-47(45)49(35-21-9-3-10-22-35)55(43-27-15-13-25-39(43)53-41)51(59)52(60)56-44-28-16-14-26-40(44)54-42-30-38(34-19-7-2-8-20-34)32-46(58)48(42)50(56)36-23-11-4-12-24-36/h1-28,37-38,49-50,53-54H,29-32H2
InChIKeyVSTPVGPTBHNWOT-UHFFFAOYSA-N
MW786.93 g/mol
LogP10.19
Rot. Bonds4

About 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione

1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (PubChem CID 71460796) has the molecular formula C52H42N4O4 and a molecular weight of 786.93 g/mol. Its IUPAC name is 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
PubChem CID71460796
Molecular FormulaC52H42N4O4
Molecular Weight786.93 g/mol
Exact Mass786.32
IUPAC Name1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(c4ccccc4)C3)C1c1ccccc1)c1ccccc1N2
InChIInChI=1S/C52H42N4O4/c57-45-31-37(33-17-5-1-6-18-33)29-41-47(45)49(35-21-9-3-10-22-35)55(43-27-15-13-25-39(43)53-41)51(59)52(60)56-44-28-16-14-26-40(44)54-42-30-38(34-19-7-2-8-20-34)32-46(58)48(42)50(56)36-23-11-4-12-24-36/h1-28,37-38,49-50,53-54H,29-32H2
InChIKeyVSTPVGPTBHNWOT-UHFFFAOYSA-N
XLogP10.19
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (CID 71460796) is 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione is O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(c4ccccc4)C3)C1c1ccccc1)c1ccccc1N2.
What is the InChIKey of 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The InChIKey is VSTPVGPTBHNWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4O4/c57-45-31-37(33-17-5-1-6-18-33)29-41-47(45)49(35-21-9-3-10-22-35)55(43-27-15-13-25-39(43)53-41)51(59)52(60)56-44-28-16-14-26-40(44)54-42-30-38(34-19-7-2-8-20-34)32-46(58)48(42)50(56)36-23-11-4-12-24-36/h1-28,37-38,49-50,53-54H,29-32H2.
What are the key properties of 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione has a molecular weight of 786.93 g/mol, XLogP of 10.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione is sourced from PubChem (CID 71460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).