CID 167538372

C66H57AlF4N5O3S — CID 167538372

IUPAC—
SMILESC.C[Al]N.Cc1c(F)c(F)c(C)c(F)c1F.O.O=S1(=O)c2ccccc2Cc2ccccc21.c1ccc(-n2cnc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H12.C13H10N2.C13H10O2S.C12H8N2.C8H6F4.CH4.CH3.Al.H2N.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15;14-16(15)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-3-5(9)7(11)4(2)8(12)6(3)10;;;;;/h1-12H;1-10H;1-8H,9H2;1-8H;1-2H3;1H4;1H3;;2*1H2/q;;;;;;;+1;-1;
InChIKeyDCCPQTBPCNTWBU-UHFFFAOYSA-N
MW1103.25 g/mol
LogP15.66
Rot. Bonds1

About CID 167538372

CID 167538372 (PubChem CID 167538372) has the molecular formula C66H57AlF4N5O3S and a molecular weight of 1103.25 g/mol.

Molecular Properties

Compound NameCID 167538372
PubChem CID167538372
Molecular FormulaC66H57AlF4N5O3S
Molecular Weight1103.25 g/mol
Exact Mass1102.39
IUPAC Name—
SMILESC.C[Al]N.Cc1c(F)c(F)c(C)c(F)c1F.O.O=S1(=O)c2ccccc2Cc2ccccc21.c1ccc(-n2cnc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H12.C13H10N2.C13H10O2S.C12H8N2.C8H6F4.CH4.CH3.Al.H2N.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15;14-16(15)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-3-5(9)7(11)4(2)8(12)6(3)10;;;;;/h1-12H;1-10H;1-8H,9H2;1-8H;1-2H3;1H4;1H3;;2*1H2/q;;;;;;;+1;-1;
InChIKeyDCCPQTBPCNTWBU-UHFFFAOYSA-N
XLogP15.66
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.25
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167538372?
The IUPAC name of CID 167538372 (CID 167538372) is not available.
What is the SMILES notation for CID 167538372?
The canonical SMILES for CID 167538372 is C.C[Al]N.Cc1c(F)c(F)c(C)c(F)c1F.O.O=S1(=O)c2ccccc2Cc2ccccc21.c1ccc(-n2cnc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of CID 167538372?
The InChIKey is DCCPQTBPCNTWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C13H10N2.C13H10O2S.C12H8N2.C8H6F4.CH4.CH3.Al.H2N.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15;14-16(15)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-3-5(9)7(11)4(2)8(12)6(3)10;;;;;/h1-12H;1-10H;1-8H,9H2;1-8H;1-2H3;1H4;1H3;;2*1H2/q;;;;;;;+1;-1;.
What are the key properties of CID 167538372?
CID 167538372 has a molecular weight of 1103.25 g/mol, XLogP of 15.66, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167538372 is sourced from PubChem (CID 167538372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).