CID 158665814

C46H46B9Cl2F8N8O11Si — CID 158665814

IUPAC—
SMILESC.C/N=N/[Si](C)(C)C.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.CCOC(=O)COc1ncccc1Oc1cc(-n2c(C)nc(C(F)(F)F)cc2=O)c(F)cc1Cl.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H16ClF4N3O5.C20H14ClF4N3O6.C4H12N2Si.CH4.B9/c1-3-32-19(31)10-33-20-15(5-4-6-27-20)34-16-8-14(13(23)7-12(16)22)29-11(2)28-17(9-18(29)30)21(24,25)26;1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;1-5-6-7(2,3)4;;1-6-9(7(2)3)8(4)5/h4-9H,3,10H2,1-2H3;3-8H,2,9H2,1H3,(H,27,31);1-4H3;1H4;/b;;6-5+;;
InChIKeyAYNCXZOGYIWWGZ-QZMYATHESA-N
MW1235.20 g/mol
LogP7.06
Rot. Bonds18

About CID 158665814

CID 158665814 (PubChem CID 158665814) has the molecular formula C46H46B9Cl2F8N8O11Si and a molecular weight of 1235.20 g/mol.

Molecular Properties

Compound NameCID 158665814
PubChem CID158665814
Molecular FormulaC46H46B9Cl2F8N8O11Si
Molecular Weight1235.20 g/mol
Exact Mass1235.31
IUPAC Name—
SMILESC.C/N=N/[Si](C)(C)C.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.CCOC(=O)COc1ncccc1Oc1cc(-n2c(C)nc(C(F)(F)F)cc2=O)c(F)cc1Cl.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H16ClF4N3O5.C20H14ClF4N3O6.C4H12N2Si.CH4.B9/c1-3-32-19(31)10-33-20-15(5-4-6-27-20)34-16-8-14(13(23)7-12(16)22)29-11(2)28-17(9-18(29)30)21(24,25)26;1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;1-5-6-7(2,3)4;;1-6-9(7(2)3)8(4)5/h4-9H,3,10H2,1-2H3;3-8H,2,9H2,1H3,(H,27,31);1-4H3;1H4;/b;;6-5+;;
InChIKeyAYNCXZOGYIWWGZ-QZMYATHESA-N
XLogP7.06
TPSA229.77 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.20
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158665814?
The IUPAC name of CID 158665814 (CID 158665814) is not available.
What is the SMILES notation for CID 158665814?
The canonical SMILES for CID 158665814 is C.C/N=N/[Si](C)(C)C.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.CCOC(=O)COc1ncccc1Oc1cc(-n2c(C)nc(C(F)(F)F)cc2=O)c(F)cc1Cl.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158665814?
The InChIKey is AYNCXZOGYIWWGZ-QZMYATHESA-N. The full InChI is InChI=1S/C21H16ClF4N3O5.C20H14ClF4N3O6.C4H12N2Si.CH4.B9/c1-3-32-19(31)10-33-20-15(5-4-6-27-20)34-16-8-14(13(23)7-12(16)22)29-11(2)28-17(9-18(29)30)21(24,25)26;1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;1-5-6-7(2,3)4;;1-6-9(7(2)3)8(4)5/h4-9H,3,10H2,1-2H3;3-8H,2,9H2,1H3,(H,27,31);1-4H3;1H4;/b;;6-5+;;.
What are the key properties of CID 158665814?
CID 158665814 has a molecular weight of 1235.20 g/mol, XLogP of 7.06, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158665814 is sourced from PubChem (CID 158665814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).