(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane

C21H17BrOSi — CID 142740254

IUPAC(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane
SMILESC[Si](C)(C)c1cc2ccc3cc(Br)cc4c3c2c2c(cccc12)O4
InChIInChI=1S/C21H17BrOSi/c1-24(2,3)18-10-13-8-7-12-9-14(22)11-17-19(12)20(13)21-15(18)5-4-6-16(21)23-17/h4-11H,1-3H3
InChIKeyXKRKMVWHDXSQNV-UHFFFAOYSA-N
MW393.36 g/mol
LogP6.56
Rot. Bonds1

About (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane

(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane (PubChem CID 142740254) has the molecular formula C21H17BrOSi and a molecular weight of 393.36 g/mol. Its IUPAC name is (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane.

Molecular Properties

Compound Name(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane
PubChem CID142740254
Molecular FormulaC21H17BrOSi
Molecular Weight393.36 g/mol
Exact Mass392.02
IUPAC Name(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane
SMILESC[Si](C)(C)c1cc2ccc3cc(Br)cc4c3c2c2c(cccc12)O4
InChIInChI=1S/C21H17BrOSi/c1-24(2,3)18-10-13-8-7-12-9-14(22)11-17-19(12)20(13)21-15(18)5-4-6-16(21)23-17/h4-11H,1-3H3
InChIKeyXKRKMVWHDXSQNV-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane with MolForge

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Related Compounds

[3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane
CID 140778864
6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
CID 121217756
trimethyl-(3-trimethylsilylnaphthalen-2-yl)silane
CID 15373336
15-bromo-8-oxa-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 145354041
3-N,10-N-diphenyl-3-N,10-N-bis(4-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359824
N-naphthalen-2-yl-10-[4-(N-naphthalen-2-ylanilino)phenyl]-N-phenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-3-amine
CID 118359926
1,7-dibromo-5-chlorophenanthrene
CID 142721805
3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359830
13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
CID 156630807
[2-[1,8-bis[2,6-bis(trimethylsilyl)phenyl]pyren-4-yl]-3-trimethylsilylphenyl]-trimethylsilane
CID 153439241
9-bromobenzo[a]oxanthrene
CID 142294271
23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
CID 176764976

Frequently Asked Questions

What is the IUPAC name of (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane?
The IUPAC name of (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane (CID 142740254) is (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane.
What is the SMILES notation for (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane?
The canonical SMILES for (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane is C[Si](C)(C)c1cc2ccc3cc(Br)cc4c3c2c2c(cccc12)O4.
What is the InChIKey of (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane?
The InChIKey is XKRKMVWHDXSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrOSi/c1-24(2,3)18-10-13-8-7-12-9-14(22)11-17-19(12)20(13)21-15(18)5-4-6-16(21)23-17/h4-11H,1-3H3.
What are the key properties of (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane?
(13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane has a molecular weight of 393.36 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13-bromo-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-trimethylsilane is sourced from PubChem (CID 142740254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).