CID 175208777

C44H34N4O12S4Zn-4 — CID 175208777

IUPAC—
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Zn]
InChIInChI=1S/C44H30N4.4HO3S.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;4*1-4(2)3;/h1-28,45,48H;4*(H,1,2,3);/q;4*-1;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;
InChIKeyLSDFDLCLZVRCBN-FLYAKZGESA-N
MW1004.43 g/mol
LogP10.40
Rot. Bonds4

About CID 175208777

CID 175208777 (PubChem CID 175208777) has the molecular formula C44H34N4O12S4Zn-4 and a molecular weight of 1004.43 g/mol.

Molecular Properties

Compound NameCID 175208777
PubChem CID175208777
Molecular FormulaC44H34N4O12S4Zn-4
Molecular Weight1004.43 g/mol
Exact Mass1002.04
IUPAC Name—
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Zn]
InChIInChI=1S/C44H30N4.4HO3S.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;4*1-4(2)3;/h1-28,45,48H;4*(H,1,2,3);/q;4*-1;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;
InChIKeyLSDFDLCLZVRCBN-FLYAKZGESA-N
XLogP10.40
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.43
LogP ≤ 510.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175208777?
The IUPAC name of CID 175208777 (CID 175208777) is not available.
What is the SMILES notation for CID 175208777?
The canonical SMILES for CID 175208777 is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.O=[S-](=O)O.[Zn].
What is the InChIKey of CID 175208777?
The InChIKey is LSDFDLCLZVRCBN-FLYAKZGESA-N. The full InChI is InChI=1S/C44H30N4.4HO3S.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;4*1-4(2)3;/h1-28,45,48H;4*(H,1,2,3);/q;4*-1;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;.
What are the key properties of CID 175208777?
CID 175208777 has a molecular weight of 1004.43 g/mol, XLogP of 10.40, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175208777 is sourced from PubChem (CID 175208777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).