[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol

C30H45FN2OSi — CID 123339939

IUPAC[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol
SMILES[H]/N=C/C1CC2(CCC(C)[SiH](C(C)C)C(C)C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC=C
InChIInChI=1S/C30H45FN2OSi/c1-7-14-29(20-34)15-13-25-17-28(33-27-10-8-26(31)9-11-27)24(19-32)18-30(25,29)16-12-23(6)35(21(2)3)22(4)5/h7-11,17,19,21-24,32,34-35H,1,12-16,18,20H2,2-6H3/b32-19+,33-28+
InChIKeyJMHRBFSCRVIHBQ-DOAMVSPWSA-N
MW496.79 g/mol
LogP8.05
Rot. Bonds11

About [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol

[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol (PubChem CID 123339939) has the molecular formula C30H45FN2OSi and a molecular weight of 496.79 g/mol. Its IUPAC name is [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol.

Molecular Properties

Compound Name[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol
PubChem CID123339939
Molecular FormulaC30H45FN2OSi
Molecular Weight496.79 g/mol
Exact Mass496.33
IUPAC Name[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol
SMILES[H]/N=C/C1CC2(CCC(C)[SiH](C(C)C)C(C)C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC=C
InChIInChI=1S/C30H45FN2OSi/c1-7-14-29(20-34)15-13-25-17-28(33-27-10-8-26(31)9-11-27)24(19-32)18-30(25,29)16-12-23(6)35(21(2)3)22(4)5/h7-11,17,19,21-24,32,34-35H,1,12-16,18,20H2,2-6H3/b32-19+,33-28+
InChIKeyJMHRBFSCRVIHBQ-DOAMVSPWSA-N
XLogP8.05
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol?
The IUPAC name of [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol (CID 123339939) is [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol.
What is the SMILES notation for [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol?
The canonical SMILES for [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol is [H]/N=C/C1CC2(CCC(C)[SiH](C(C)C)C(C)C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC=C.
What is the InChIKey of [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol?
The InChIKey is JMHRBFSCRVIHBQ-DOAMVSPWSA-N. The full InChI is InChI=1S/C30H45FN2OSi/c1-7-14-29(20-34)15-13-25-17-28(33-27-10-8-26(31)9-11-27)24(19-32)18-30(25,29)16-12-23(6)35(21(2)3)22(4)5/h7-11,17,19,21-24,32,34-35H,1,12-16,18,20H2,2-6H3/b32-19+,33-28+.
What are the key properties of [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol?
[7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol has a molecular weight of 496.79 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-[3-di(propan-2-yl)silylbutyl]-5-(4-fluorophenyl)imino-6-methanimidoyl-1-prop-2-enyl-2,3,6,7-tetrahydroinden-1-yl]methanol is sourced from PubChem (CID 123339939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).