4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

C36H33NO2Si2 — CID 155641975

IUPAC4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCc1ccc(-n2c(=O)c3c4cc([Si](C)(C)C)c5ccc6ccc7c([Si](C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc1C
InChIInChI=1S/C36H33NO2Si2/c1-18-9-12-21(15-19(18)2)37-35(38)33-24-16-26(40(3,4)5)22-13-10-20-11-14-23-27(41(6,7)8)17-25(34(33)36(37)39)32-30(23)28(20)29(22)31(24)32/h9-17H,1-8H3
InChIKeyIPQDSSSVGUWHPU-UHFFFAOYSA-N
MW567.84 g/mol
LogP7.58
Rot. Bonds3

About 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (PubChem CID 155641975) has the molecular formula C36H33NO2Si2 and a molecular weight of 567.84 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
PubChem CID155641975
Molecular FormulaC36H33NO2Si2
Molecular Weight567.84 g/mol
Exact Mass567.20
IUPAC Name4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCc1ccc(-n2c(=O)c3c4cc([Si](C)(C)C)c5ccc6ccc7c([Si](C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc1C
InChIInChI=1S/C36H33NO2Si2/c1-18-9-12-21(15-19(18)2)37-35(38)33-24-16-26(40(3,4)5)22-13-10-20-11-14-23-27(41(6,7)8)17-25(34(33)36(37)39)32-30(23)28(20)29(22)31(24)32/h9-17H,1-8H3
InChIKeyIPQDSSSVGUWHPU-UHFFFAOYSA-N
XLogP7.58
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The IUPAC name of 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (CID 155641975) is 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The canonical SMILES for 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is Cc1ccc(-n2c(=O)c3c4cc([Si](C)(C)C)c5ccc6ccc7c([Si](C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The InChIKey is IPQDSSSVGUWHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO2Si2/c1-18-9-12-21(15-19(18)2)37-35(38)33-24-16-26(40(3,4)5)22-13-10-20-11-14-23-27(41(6,7)8)17-25(34(33)36(37)39)32-30(23)28(20)29(22)31(24)32/h9-17H,1-8H3.
What are the key properties of 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione has a molecular weight of 567.84 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-9,23-bis(trimethylsilyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is sourced from PubChem (CID 155641975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).