(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene

C31H28Cl2MoN2O2 — CID 11018007

IUPAC(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O2.2ClH.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;;;/h3-22,27-28H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m1.../s1
InChIKeyAXCOKFLTAUNACR-CRMRIEQBSA-L
MW627.42 g/mol
LogP8.24
Rot. Bonds4

About (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene

(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene (PubChem CID 11018007) has the molecular formula C31H28Cl2MoN2O2 and a molecular weight of 627.42 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-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene.

Molecular Properties

Compound Name(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene
PubChem CID11018007
Molecular FormulaC31H28Cl2MoN2O2
Molecular Weight627.42 g/mol
Exact Mass628.06
IUPAC Name(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O2.2ClH.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;;;/h3-22,27-28H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m1.../s1
InChIKeyAXCOKFLTAUNACR-CRMRIEQBSA-L
XLogP8.24
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.42
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene 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-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene?
The IUPAC name of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene (CID 11018007) is (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene.
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-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene?
The canonical SMILES for (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)N=[Mo](Cl)(Cl)=NC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene?
The InChIKey is AXCOKFLTAUNACR-CRMRIEQBSA-L. The full InChI is InChI=1S/C31H28N2O2.2ClH.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;;;/h3-22,27-28H,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-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene?
(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene has a molecular weight of 627.42 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene is sourced from PubChem (CID 11018007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).