CID 139066319

C56H46Cl2N8O6S2 — CID 139066319

IUPAC—
SMILESC1COCCO1.CN1C[C@@H](c2ccccc2Cl)[C@@]2(Sc3nc4ccccc4n3C2=O)[C@@]12C(=O)Nc1ccccc12.CN1C[C@H](c2ccccc2Cl)[C@]2(Sc3nc4ccccc4n3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/2C26H19ClN4O2S.C4H8O2/c2*1-30-14-17(15-8-2-4-10-18(15)27)26(25(30)16-9-3-5-11-19(16)28-22(25)32)23(33)31-21-13-7-6-12-20(21)29-24(31)34-26;1-2-6-4-3-5-1/h2*2-13,17H,14H2,1H3,(H,28,32);1-4H2/t2*17-,25+,26-;/m10./s1
InChIKeyVYTLCGONBLBKEW-ORWCJCKRSA-N
MW1062.07 g/mol
LogP9.54
Rot. Bonds2

About CID 139066319

CID 139066319 (PubChem CID 139066319) has the molecular formula C56H46Cl2N8O6S2 and a molecular weight of 1062.07 g/mol.

Molecular Properties

Compound NameCID 139066319
PubChem CID139066319
Molecular FormulaC56H46Cl2N8O6S2
Molecular Weight1062.07 g/mol
Exact Mass1060.24
IUPAC Name—
SMILESC1COCCO1.CN1C[C@@H](c2ccccc2Cl)[C@@]2(Sc3nc4ccccc4n3C2=O)[C@@]12C(=O)Nc1ccccc12.CN1C[C@H](c2ccccc2Cl)[C@]2(Sc3nc4ccccc4n3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/2C26H19ClN4O2S.C4H8O2/c2*1-30-14-17(15-8-2-4-10-18(15)27)26(25(30)16-9-3-5-11-19(16)28-22(25)32)23(33)31-21-13-7-6-12-20(21)29-24(31)34-26;1-2-6-4-3-5-1/h2*2-13,17H,14H2,1H3,(H,28,32);1-4H2/t2*17-,25+,26-;/m10./s1
InChIKeyVYTLCGONBLBKEW-ORWCJCKRSA-N
XLogP9.54
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.07
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 139066319?
The IUPAC name of CID 139066319 (CID 139066319) is not available.
What is the SMILES notation for CID 139066319?
The canonical SMILES for CID 139066319 is C1COCCO1.CN1C[C@@H](c2ccccc2Cl)[C@@]2(Sc3nc4ccccc4n3C2=O)[C@@]12C(=O)Nc1ccccc12.CN1C[C@H](c2ccccc2Cl)[C@]2(Sc3nc4ccccc4n3C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 139066319?
The InChIKey is VYTLCGONBLBKEW-ORWCJCKRSA-N. The full InChI is InChI=1S/2C26H19ClN4O2S.C4H8O2/c2*1-30-14-17(15-8-2-4-10-18(15)27)26(25(30)16-9-3-5-11-19(16)28-22(25)32)23(33)31-21-13-7-6-12-20(21)29-24(31)34-26;1-2-6-4-3-5-1/h2*2-13,17H,14H2,1H3,(H,28,32);1-4H2/t2*17-,25+,26-;/m10./s1.
What are the key properties of CID 139066319?
CID 139066319 has a molecular weight of 1062.07 g/mol, XLogP of 9.54, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139066319 is sourced from PubChem (CID 139066319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).