4-heptan-4-yl-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

C35H39NO2Si2 — CID 155642061

IUPAC4-heptan-4-yl-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
SMILESCCCC(CCC)n1c(=O)c2c3cc([Si](C)(C)C)c4ccc5ccc6c([Si](C)(C)C)cc(c2c1=O)c1c6c5c4c31
InChIInChI=1S/C35H39NO2Si2/c1-9-11-20(12-10-2)36-34(37)32-23-17-25(39(3,4)5)21-15-13-19-14-16-22-26(40(6,7)8)18-24(33(32)35(36)38)31-29(22)27(19)28(21)30(23)31/h13-18,20H,9-12H2,1-8H3
InChIKeyQZHFVHPXFAQPOY-UHFFFAOYSA-N
MW561.87 g/mol
LogP8.11
Rot. Bonds7

About 4-heptan-4-yl-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-heptan-4-yl-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 155642061) has the molecular formula C35H39NO2Si2 and a molecular weight of 561.87 g/mol. Its IUPAC name is 4-heptan-4-yl-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-heptan-4-yl-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 CID155642061
Molecular FormulaC35H39NO2Si2
Molecular Weight561.87 g/mol
Exact Mass561.25
IUPAC Name4-heptan-4-yl-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
SMILESCCCC(CCC)n1c(=O)c2c3cc([Si](C)(C)C)c4ccc5ccc6c([Si](C)(C)C)cc(c2c1=O)c1c6c5c4c31
InChIInChI=1S/C35H39NO2Si2/c1-9-11-20(12-10-2)36-34(37)32-23-17-25(39(3,4)5)21-15-13-19-14-16-22-26(40(6,7)8)18-24(33(32)35(36)38)31-29(22)27(19)28(21)30(23)31/h13-18,20H,9-12H2,1-8H3
InChIKeyQZHFVHPXFAQPOY-UHFFFAOYSA-N
XLogP8.11
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.87
LogP ≤ 58.11
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-heptan-4-yl-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-heptan-4-yl-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-heptan-4-yl-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 155642061) is 4-heptan-4-yl-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-heptan-4-yl-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-heptan-4-yl-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 CCCC(CCC)n1c(=O)c2c3cc([Si](C)(C)C)c4ccc5ccc6c([Si](C)(C)C)cc(c2c1=O)c1c6c5c4c31.
What is the InChIKey of 4-heptan-4-yl-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 QZHFVHPXFAQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO2Si2/c1-9-11-20(12-10-2)36-34(37)32-23-17-25(39(3,4)5)21-15-13-19-14-16-22-26(40(6,7)8)18-24(33(32)35(36)38)31-29(22)27(19)28(21)30(23)31/h13-18,20H,9-12H2,1-8H3.
What are the key properties of 4-heptan-4-yl-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-heptan-4-yl-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 561.87 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-yl-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 155642061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).