(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane

C35H38Cl2MoN2O4 — CID 11018006

IUPAC(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1.COCCOC
InChIInChI=1S/C31H28N2O2.C4H10O2.2ClH.Mo/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-5-3-4-6-2;;;/h3-22,27-28H,1-2H3;3-4H2,1-2H3;2*1H;/q;;;;+2/p-2/t27-,28-;;;;/m1..../s1
InChIKeyHDABQIJESHIXCL-SPWNPGBKSA-L
MW717.55 g/mol
LogP8.52
Rot. Bonds7

About (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane

(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane (PubChem CID 11018006) has the molecular formula C35H38Cl2MoN2O4 and a molecular weight of 717.55 g/mol. Its IUPAC name is (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane.

Molecular Properties

Compound Name(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane
PubChem CID11018006
Molecular FormulaC35H38Cl2MoN2O4
Molecular Weight717.55 g/mol
Exact Mass718.13
IUPAC Name(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1.COCCOC
InChIInChI=1S/C31H28N2O2.C4H10O2.2ClH.Mo/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-5-3-4-6-2;;;/h3-22,27-28H,1-2H3;3-4H2,1-2H3;2*1H;/q;;;;+2/p-2/t27-,28-;;;;/m1..../s1
InChIKeyHDABQIJESHIXCL-SPWNPGBKSA-L
XLogP8.52
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.55
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane?
The IUPAC name of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane (CID 11018006) is (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane.
What is the SMILES notation for (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane?
The canonical SMILES for (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1.COCCOC.
What is the InChIKey of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane?
The InChIKey is HDABQIJESHIXCL-SPWNPGBKSA-L. The full InChI is InChI=1S/C31H28N2O2.C4H10O2.2ClH.Mo/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-5-3-4-6-2;;;/h3-22,27-28H,1-2H3;3-4H2,1-2H3;2*1H;/q;;;;+2/p-2/t27-,28-;;;;/m1..../s1.
What are the key properties of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane?
(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane has a molecular weight of 717.55 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4λ6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane is sourced from PubChem (CID 11018006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).