CID 157247063

C72H72F2N20O10S16 — CID 157247063

IUPAC—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccco1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C26H21FN6O3.C16H11FN2O3.2C10H12N4O.C5H8N4.C5H4O2.S16.2H2/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-11-6-9-12-13-10(14(7)9)8-3-2-4-15-8;1-4-2-7-3-5(8-4)9-6;6-4-5-2-1-3-7-5;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,11H,5-6H2,1H3;2-3H,6H2,1H3,(H,8,9);1-4H;;2*1H/i;;;;;;;1+1D;
InChIKeyAVXFAGCPNSLWFX-ZJJSTRHBSA-N
MW1930.58 g/mol
LogP10.09
Rot. Bonds11

About CID 157247063

CID 157247063 (PubChem CID 157247063) has the molecular formula C72H72F2N20O10S16 and a molecular weight of 1930.58 g/mol.

Molecular Properties

Compound NameCID 157247063
PubChem CID157247063
Molecular FormulaC72H72F2N20O10S16
Molecular Weight1930.58 g/mol
Exact Mass1928.14
IUPAC Name—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccco1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C26H21FN6O3.C16H11FN2O3.2C10H12N4O.C5H8N4.C5H4O2.S16.2H2/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-11-6-9-12-13-10(14(7)9)8-3-2-4-15-8;1-4-2-7-3-5(8-4)9-6;6-4-5-2-1-3-7-5;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,11H,5-6H2,1H3;2-3H,6H2,1H3,(H,8,9);1-4H;;2*1H/i;;;;;;;1+1D;
InChIKeyAVXFAGCPNSLWFX-ZJJSTRHBSA-N
XLogP10.09
TPSA398.76 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.58
LogP ≤ 510.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157247063?
The IUPAC name of CID 157247063 (CID 157247063) is not available.
What is the SMILES notation for CID 157247063?
The canonical SMILES for CID 157247063 is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.CC1CNCc2nnc(-c3ccco3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccco1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H].
What is the InChIKey of CID 157247063?
The InChIKey is AVXFAGCPNSLWFX-ZJJSTRHBSA-N. The full InChI is InChI=1S/C26H21FN6O3.C16H11FN2O3.2C10H12N4O.C5H8N4.C5H4O2.S16.2H2/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-11-6-9-12-13-10(14(7)9)8-3-2-4-15-8;1-4-2-7-3-5(8-4)9-6;6-4-5-2-1-3-7-5;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,31,34);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,11H,5-6H2,1H3;2-3H,6H2,1H3,(H,8,9);1-4H;;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 157247063?
CID 157247063 has a molecular weight of 1930.58 g/mol, XLogP of 10.09, 11 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157247063 is sourced from PubChem (CID 157247063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).