CID 22835143

C92H78N8O14Zn — CID 22835143

IUPAC—
SMILESO=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c8ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cccc(c1)-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1cccc(c1)OCCOCCO8)C=C3)-c1cccc(c1)OCCOCCO5)-c1cccc(c1)OCCOCCO4)C=C2.[Zn+2]
InChIInChI=1S/C92H78N8O14.Zn/c101-89-97-55-69-70-56-98-90(102)100-58-72-71(57-99(89)92(100,64-17-5-2-6-18-64)91(97,98)63-15-3-1-4-16-63)83-33-34-84(72)114-50-42-106-38-46-110-68-22-10-14-62(54-68)88-76-26-25-75(94-76)87(61-13-9-21-67(53-61)109-45-37-105-41-49-113-83)79-29-27-77(95-79)85-59-11-7-19-65(51-59)107-43-35-103-39-47-111-81(69)31-32-82(70)112-48-40-104-36-44-108-66-20-8-12-60(52-66)86(74-24-23-73(85)93-74)78-28-30-80(88)96-78;/h1-34,51-54H,35-50,55-58H2;/q-2;+2/b85-73-,85-77-,86-74-,86-78+,87-75+,87-79-,88-76-,88-80-;
InChIKeyQELGAHHKMWJKSB-WPBYIUKPSA-N
MW1585.07 g/mol
LogP15.33
Rot. Bonds2

About CID 22835143

CID 22835143 (PubChem CID 22835143) has the molecular formula C92H78N8O14Zn and a molecular weight of 1585.07 g/mol.

Molecular Properties

Compound NameCID 22835143
PubChem CID22835143
Molecular FormulaC92H78N8O14Zn
Molecular Weight1585.07 g/mol
Exact Mass1582.49
IUPAC Name—
SMILESO=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c8ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cccc(c1)-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1cccc(c1)OCCOCCO8)C=C3)-c1cccc(c1)OCCOCCO5)-c1cccc(c1)OCCOCCO4)C=C2.[Zn+2]
InChIInChI=1S/C92H78N8O14.Zn/c101-89-97-55-69-70-56-98-90(102)100-58-72-71(57-99(89)92(100,64-17-5-2-6-18-64)91(97,98)63-15-3-1-4-16-63)83-33-34-84(72)114-50-42-106-38-46-110-68-22-10-14-62(54-68)88-76-26-25-75(94-76)87(61-13-9-21-67(53-61)109-45-37-105-41-49-113-83)79-29-27-77(95-79)85-59-11-7-19-65(51-59)107-43-35-103-39-47-111-81(69)31-32-82(70)112-48-40-104-36-44-108-66-20-8-12-60(52-66)86(74-24-23-73(85)93-74)78-28-30-80(88)96-78;/h1-34,51-54H,35-50,55-58H2;/q-2;+2/b85-73-,85-77-,86-74-,86-78+,87-75+,87-79-,88-76-,88-80-;
InChIKeyQELGAHHKMWJKSB-WPBYIUKPSA-N
XLogP15.33
TPSA211.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.07
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22835143?
The IUPAC name of CID 22835143 (CID 22835143) is not available.
What is the SMILES notation for CID 22835143?
The canonical SMILES for CID 22835143 is O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c8ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cccc(c1)-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1cccc(c1)OCCOCCO8)C=C3)-c1cccc(c1)OCCOCCO5)-c1cccc(c1)OCCOCCO4)C=C2.[Zn+2].
What is the InChIKey of CID 22835143?
The InChIKey is QELGAHHKMWJKSB-WPBYIUKPSA-N. The full InChI is InChI=1S/C92H78N8O14.Zn/c101-89-97-55-69-70-56-98-90(102)100-58-72-71(57-99(89)92(100,64-17-5-2-6-18-64)91(97,98)63-15-3-1-4-16-63)83-33-34-84(72)114-50-42-106-38-46-110-68-22-10-14-62(54-68)88-76-26-25-75(94-76)87(61-13-9-21-67(53-61)109-45-37-105-41-49-113-83)79-29-27-77(95-79)85-59-11-7-19-65(51-59)107-43-35-103-39-47-111-81(69)31-32-82(70)112-48-40-104-36-44-108-66-20-8-12-60(52-66)86(74-24-23-73(85)93-74)78-28-30-80(88)96-78;/h1-34,51-54H,35-50,55-58H2;/q-2;+2/b85-73-,85-77-,86-74-,86-78+,87-75+,87-79-,88-76-,88-80-;.
What are the key properties of CID 22835143?
CID 22835143 has a molecular weight of 1585.07 g/mol, XLogP of 15.33, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22835143 is sourced from PubChem (CID 22835143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).