CID 139161054

C35H45F3GeN2OS — CID 139161054

IUPAC—
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)N([Ge]O[C@H](c1cccs1)C(F)(F)F)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C35H45F3GeN2OS/c1-21(2)27-14-11-15-28(22(3)4)32(27)40-25(9)20-26(10)41(33-29(23(5)6)16-12-17-30(33)24(7)8)39-42-34(35(36,37)38)31-18-13-19-43-31/h11-24,34H,1-10H3/b26-20-,40-25+/t34-/m1/s1
InChIKeyVWVPPOBFRFNTPW-UFRFPENNSA-N
MW671.43 g/mol
LogP11.60
Rot. Bonds12

About CID 139161054

CID 139161054 (PubChem CID 139161054) has the molecular formula C35H45F3GeN2OS and a molecular weight of 671.43 g/mol.

Molecular Properties

Compound NameCID 139161054
PubChem CID139161054
Molecular FormulaC35H45F3GeN2OS
Molecular Weight671.43 g/mol
Exact Mass672.24
IUPAC Name—
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)N([Ge]O[C@H](c1cccs1)C(F)(F)F)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C35H45F3GeN2OS/c1-21(2)27-14-11-15-28(22(3)4)32(27)40-25(9)20-26(10)41(33-29(23(5)6)16-12-17-30(33)24(7)8)39-42-34(35(36,37)38)31-18-13-19-43-31/h11-24,34H,1-10H3/b26-20-,40-25+/t34-/m1/s1
InChIKeyVWVPPOBFRFNTPW-UFRFPENNSA-N
XLogP11.60
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.43
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139161054?
The IUPAC name of CID 139161054 (CID 139161054) is not available.
What is the SMILES notation for CID 139161054?
The canonical SMILES for CID 139161054 is C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)N([Ge]O[C@H](c1cccs1)C(F)(F)F)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of CID 139161054?
The InChIKey is VWVPPOBFRFNTPW-UFRFPENNSA-N. The full InChI is InChI=1S/C35H45F3GeN2OS/c1-21(2)27-14-11-15-28(22(3)4)32(27)40-25(9)20-26(10)41(33-29(23(5)6)16-12-17-30(33)24(7)8)39-42-34(35(36,37)38)31-18-13-19-43-31/h11-24,34H,1-10H3/b26-20-,40-25+/t34-/m1/s1.
What are the key properties of CID 139161054?
CID 139161054 has a molecular weight of 671.43 g/mol, XLogP of 11.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139161054 is sourced from PubChem (CID 139161054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).