CID 158231929

C87H60Co2N14O3Si2 — CID 158231929

IUPAC—
SMILESCN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Co].[Co].c1ccc([Si](c2ccccc2)n2c3ccccc3c3ccc4oc(-n5c6ccccc6c6ccc(-c7cccc8ocnc78)nc65)nc4c32)cc1
InChIInChI=1S/C44H34N9OSi.C43H26N5O2Si.2Co/c1-49-26-30(39-43(49)50(2)27-45-39)31-22-24-37-42(47-31)52(36-21-13-12-20-35(36)51(37)3)44-48-40-38(54-44)25-23-33-41(40)53(34-19-11-10-18-32(34)46-33)55(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-3-12-27(13-4-1)51(28-14-5-2-6-15-28)48-36-20-10-8-16-29(36)31-23-25-38-40(41(31)48)46-43(50-38)47-35-19-9-7-17-30(35)32-22-24-34(45-42(32)47)33-18-11-21-37-39(33)44-26-49-37;;/h4-27,46H,1-3H3;1-26H;;
InChIKeyIVAIUYHHJWDGDP-UHFFFAOYSA-N
MW1523.57 g/mol
LogP16.60
Rot. Bonds10

About CID 158231929

CID 158231929 (PubChem CID 158231929) has the molecular formula C87H60Co2N14O3Si2 and a molecular weight of 1523.57 g/mol.

Molecular Properties

Compound NameCID 158231929
PubChem CID158231929
Molecular FormulaC87H60Co2N14O3Si2
Molecular Weight1523.57 g/mol
Exact Mass1522.32
IUPAC Name—
SMILESCN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Co].[Co].c1ccc([Si](c2ccccc2)n2c3ccccc3c3ccc4oc(-n5c6ccccc6c6ccc(-c7cccc8ocnc78)nc65)nc4c32)cc1
InChIInChI=1S/C44H34N9OSi.C43H26N5O2Si.2Co/c1-49-26-30(39-43(49)50(2)27-45-39)31-22-24-37-42(47-31)52(36-21-13-12-20-35(36)51(37)3)44-48-40-38(54-44)25-23-33-41(40)53(34-19-11-10-18-32(34)46-33)55(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-3-12-27(13-4-1)51(28-14-5-2-6-15-28)48-36-20-10-8-16-29(36)31-23-25-38-40(41(31)48)46-43(50-38)47-35-19-9-7-17-30(35)32-22-24-34(45-42(32)47)33-18-11-21-37-39(33)44-26-49-37;;/h4-27,46H,1-3H3;1-26H;;
InChIKeyIVAIUYHHJWDGDP-UHFFFAOYSA-N
XLogP16.60
TPSA158.39 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.57
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158231929?
The IUPAC name of CID 158231929 (CID 158231929) is not available.
What is the SMILES notation for CID 158231929?
The canonical SMILES for CID 158231929 is CN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Co].[Co].c1ccc([Si](c2ccccc2)n2c3ccccc3c3ccc4oc(-n5c6ccccc6c6ccc(-c7cccc8ocnc78)nc65)nc4c32)cc1.
What is the InChIKey of CID 158231929?
The InChIKey is IVAIUYHHJWDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N9OSi.C43H26N5O2Si.2Co/c1-49-26-30(39-43(49)50(2)27-45-39)31-22-24-37-42(47-31)52(36-21-13-12-20-35(36)51(37)3)44-48-40-38(54-44)25-23-33-41(40)53(34-19-11-10-18-32(34)46-33)55(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-3-12-27(13-4-1)51(28-14-5-2-6-15-28)48-36-20-10-8-16-29(36)31-23-25-38-40(41(31)48)46-43(50-38)47-35-19-9-7-17-30(35)32-22-24-34(45-42(32)47)33-18-11-21-37-39(33)44-26-49-37;;/h4-27,46H,1-3H3;1-26H;;.
What are the key properties of CID 158231929?
CID 158231929 has a molecular weight of 1523.57 g/mol, XLogP of 16.60, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158231929 is sourced from PubChem (CID 158231929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).