2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione

C36H46N2O2Si2 — CID 139715524

IUPAC2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)=C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C36H46N2O2Si2/c1-23-24(2)34(40)32(28-22-38(42(11,12)36(6,7)8)30-20-16-14-18-26(28)30)31(33(23)39)27-21-37(41(9,10)35(3,4)5)29-19-15-13-17-25(27)29/h13-22H,1-12H3
InChIKeyMXTCRVCBWVCLGE-UHFFFAOYSA-N
MW594.95 g/mol
LogP9.70
Rot. Bonds4

About 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione

2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 139715524) has the molecular formula C36H46N2O2Si2 and a molecular weight of 594.95 g/mol. Its IUPAC name is 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID139715524
Molecular FormulaC36H46N2O2Si2
Molecular Weight594.95 g/mol
Exact Mass594.31
IUPAC Name2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)=C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C36H46N2O2Si2/c1-23-24(2)34(40)32(28-22-38(42(11,12)36(6,7)8)30-20-16-14-18-26(28)30)31(33(23)39)27-21-37(41(9,10)35(3,4)5)29-19-15-13-17-25(27)29/h13-22H,1-12H3
InChIKeyMXTCRVCBWVCLGE-UHFFFAOYSA-N
XLogP9.70
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 139715524) is 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)=C(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)C1=O.
What is the InChIKey of 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MXTCRVCBWVCLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2Si2/c1-23-24(2)34(40)32(28-22-38(42(11,12)36(6,7)8)30-20-16-14-18-26(28)30)31(33(23)39)27-21-37(41(9,10)35(3,4)5)29-19-15-13-17-25(27)29/h13-22H,1-12H3.
What are the key properties of 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 594.95 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139715524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).