1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium

C16H15NRe2-2 — CID 59193692

IUPAC1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium
SMILESCc1cc[c-]c2c1-c1c([c-]ccc1C)CNC2.[Re].[Re]
InChIInChI=1S/C16H15N.2Re/c1-11-5-3-7-13-9-17-10-14-8-4-6-12(2)16(14)15(11)13;;/h3-6,17H,9-10H2,1-2H3;;/q-2;;
InChIKeyYGIXSNBRZAEYOY-UHFFFAOYSA-N
MW593.72 g/mol
LogP3.17
Rot. Bonds

About 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium

1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium (PubChem CID 59193692) has the molecular formula C16H15NRe2-2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium.

Molecular Properties

Compound Name1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium
PubChem CID59193692
Molecular FormulaC16H15NRe2-2
Molecular Weight593.72 g/mol
Exact Mass595.03
IUPAC Name1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium
SMILESCc1cc[c-]c2c1-c1c([c-]ccc1C)CNC2.[Re].[Re]
InChIInChI=1S/C16H15N.2Re/c1-11-5-3-7-13-9-17-10-14-8-4-6-12(2)16(14)15(11)13;;/h3-6,17H,9-10H2,1-2H3;;/q-2;;
InChIKeyYGIXSNBRZAEYOY-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium?
The IUPAC name of 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium (CID 59193692) is 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium.
What is the SMILES notation for 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium?
The canonical SMILES for 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium is Cc1cc[c-]c2c1-c1c([c-]ccc1C)CNC2.[Re].[Re].
What is the InChIKey of 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium?
The InChIKey is YGIXSNBRZAEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N.2Re/c1-11-5-3-7-13-9-17-10-14-8-4-6-12(2)16(14)15(11)13;;/h3-6,17H,9-10H2,1-2H3;;/q-2;;.
What are the key properties of 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium?
1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium has a molecular weight of 593.72 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-5,6,7,8-tetrahydro-4H-benzo[d][2]benzazepine-4,8-diide;rhenium is sourced from PubChem (CID 59193692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).