CID 139115129

C35H48GeN2O4 — CID 139115129

IUPAC—
SMILESCOC(=O)/C=C(\[Ge]N(/C(C)=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)C(=O)OC
InChIInChI=1S/C35H48GeN2O4/c1-21(2)27-15-13-16-28(22(3)4)33(27)37-25(9)19-26(10)38(36-31(35(40)42-12)20-32(39)41-11)34-29(23(5)6)17-14-18-30(34)24(7)8/h13-24H,1-12H3/b26-19-,31-20-,37-25+
InChIKeyKKBCYZBYNDDEQU-DFDNNEJWSA-N
MW633.39 g/mol
LogP8.53
Rot. Bonds12

About CID 139115129

CID 139115129 (PubChem CID 139115129) has the molecular formula C35H48GeN2O4 and a molecular weight of 633.39 g/mol.

Molecular Properties

Compound NameCID 139115129
PubChem CID139115129
Molecular FormulaC35H48GeN2O4
Molecular Weight633.39 g/mol
Exact Mass634.28
IUPAC Name—
SMILESCOC(=O)/C=C(\[Ge]N(/C(C)=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)C(=O)OC
InChIInChI=1S/C35H48GeN2O4/c1-21(2)27-15-13-16-28(22(3)4)33(27)37-25(9)19-26(10)38(36-31(35(40)42-12)20-32(39)41-11)34-29(23(5)6)17-14-18-30(34)24(7)8/h13-24H,1-12H3/b26-19-,31-20-,37-25+
InChIKeyKKBCYZBYNDDEQU-DFDNNEJWSA-N
XLogP8.53
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.39
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 139137651
CID 139137651
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CID 177433893
CID 139161054
CID 139161054
carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
CID 159826802
methyl 2-[2,6-di(propan-2-yl)phenyl]iminoacetate
CID 59080028
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline
CID 177482552
CID 177454667
CID 177454667
2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);bis(palladium(2+));diacetate
CID 139128645
2-propan-2-yl-N-[(Z)-4-(2-propan-2-yl-6-propylphenyl)iminopent-2-en-2-yl]-6-propylaniline
CID 101126796

Frequently Asked Questions

What is the IUPAC name of CID 139115129?
The IUPAC name of CID 139115129 (CID 139115129) is not available.
What is the SMILES notation for CID 139115129?
The canonical SMILES for CID 139115129 is COC(=O)/C=C(\[Ge]N(/C(C)=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)C(=O)OC.
What is the InChIKey of CID 139115129?
The InChIKey is KKBCYZBYNDDEQU-DFDNNEJWSA-N. The full InChI is InChI=1S/C35H48GeN2O4/c1-21(2)27-15-13-16-28(22(3)4)33(27)37-25(9)19-26(10)38(36-31(35(40)42-12)20-32(39)41-11)34-29(23(5)6)17-14-18-30(34)24(7)8/h13-24H,1-12H3/b26-19-,31-20-,37-25+.
What are the key properties of CID 139115129?
CID 139115129 has a molecular weight of 633.39 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139115129 is sourced from PubChem (CID 139115129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).