dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C32H32Cl2N2O2S2 — CID 139185303

IUPACdichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1ccc([S@](=O)c2cc(C)cc3c2N2Cc4cc(C)cc([S@@](=O)c5ccc(C)cc5)c4N(C3)C2)cc1.ClCCl
InChIInChI=1S/C31H30N2O2S2.CH2Cl2/c1-20-5-9-26(10-6-20)36(34)28-15-22(3)13-24-17-33-19-32(30(24)28)18-25-14-23(4)16-29(31(25)33)37(35)27-11-7-21(2)8-12-27;2-1-3/h5-16H,17-19H2,1-4H3;1H2/t36-,37-;/m0./s1
InChIKeyYPDWDXUTBACMHS-GVGVJZOBSA-N
MW611.66 g/mol
LogP7.97
Rot. Bonds4

About dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 139185303) has the molecular formula C32H32Cl2N2O2S2 and a molecular weight of 611.66 g/mol. Its IUPAC name is dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Namedichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID139185303
Molecular FormulaC32H32Cl2N2O2S2
Molecular Weight611.66 g/mol
Exact Mass610.13
IUPAC Namedichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1ccc([S@](=O)c2cc(C)cc3c2N2Cc4cc(C)cc([S@@](=O)c5ccc(C)cc5)c4N(C3)C2)cc1.ClCCl
InChIInChI=1S/C31H30N2O2S2.CH2Cl2/c1-20-5-9-26(10-6-20)36(34)28-15-22(3)13-24-17-33-19-32(30(24)28)18-25-14-23(4)16-29(31(25)33)37(35)27-11-7-21(2)8-12-27;2-1-3/h5-16H,17-19H2,1-4H3;1H2/t36-,37-;/m0./s1
InChIKeyYPDWDXUTBACMHS-GVGVJZOBSA-N
XLogP7.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 139185303) is dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is Cc1ccc([S@](=O)c2cc(C)cc3c2N2Cc4cc(C)cc([S@@](=O)c5ccc(C)cc5)c4N(C3)C2)cc1.ClCCl.
What is the InChIKey of dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is YPDWDXUTBACMHS-GVGVJZOBSA-N. The full InChI is InChI=1S/C31H30N2O2S2.CH2Cl2/c1-20-5-9-26(10-6-20)36(34)28-15-22(3)13-24-17-33-19-32(30(24)28)18-25-14-23(4)16-29(31(25)33)37(35)27-11-7-21(2)8-12-27;2-1-3/h5-16H,17-19H2,1-4H3;1H2/t36-,37-;/m0./s1.
What are the key properties of dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 611.66 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;5,13-dimethyl-3,11-bis[(S)-(4-methylphenyl)sulfinyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 139185303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).