CID 167566587

C61H60BN6O14S3 — CID 167566587

IUPAC—
SMILESCN(C(=O)Nc1cccc2c1CCCC2)c1cc2oc(=O)c(C(=O)O)cc2s1.CNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O.Nc1cccc2c1CCCC2.[B]
InChIInChI=1S/C21H20N2O5S.C20H18N2O5S.C10H9NO4S.C10H13N.B/c1-23(21(26)22-15-9-5-7-12-6-3-4-8-13(12)15)18-11-16-17(29-18)10-14(19(24)27-2)20(25)28-16;1-22(17-10-15-16(28-17)9-13(18(23)24)19(25)27-15)20(26)21-14-8-4-6-11-5-2-3-7-12(11)14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;11-10-7-3-5-8-4-1-2-6-9(8)10;/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,22,26);4,6,8-10H,2-3,5,7H2,1H3,(H,21,26)(H,23,24);3-4,11H,1-2H3;3,5,7H,1-2,4,6,11H2;
InChIKeyLMOPAXORJKWPPH-UHFFFAOYSA-N
MW1208.19 g/mol
LogP11.74
Rot. Bonds8

About CID 167566587

CID 167566587 (PubChem CID 167566587) has the molecular formula C61H60BN6O14S3 and a molecular weight of 1208.19 g/mol.

Molecular Properties

Compound NameCID 167566587
PubChem CID167566587
Molecular FormulaC61H60BN6O14S3
Molecular Weight1208.19 g/mol
Exact Mass1207.34
IUPAC Name—
SMILESCN(C(=O)Nc1cccc2c1CCCC2)c1cc2oc(=O)c(C(=O)O)cc2s1.CNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O.Nc1cccc2c1CCCC2.[B]
InChIInChI=1S/C21H20N2O5S.C20H18N2O5S.C10H9NO4S.C10H13N.B/c1-23(21(26)22-15-9-5-7-12-6-3-4-8-13(12)15)18-11-16-17(29-18)10-14(19(24)27-2)20(25)28-16;1-22(17-10-15-16(28-17)9-13(18(23)24)19(25)27-15)20(26)21-14-8-4-6-11-5-2-3-7-12(11)14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;11-10-7-3-5-8-4-1-2-6-9(8)10;/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,22,26);4,6,8-10H,2-3,5,7H2,1H3,(H,21,26)(H,23,24);3-4,11H,1-2H3;3,5,7H,1-2,4,6,11H2;
InChIKeyLMOPAXORJKWPPH-UHFFFAOYSA-N
XLogP11.74
TPSA283.26 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.19
LogP ≤ 511.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167566587?
The IUPAC name of CID 167566587 (CID 167566587) is not available.
What is the SMILES notation for CID 167566587?
The canonical SMILES for CID 167566587 is CN(C(=O)Nc1cccc2c1CCCC2)c1cc2oc(=O)c(C(=O)O)cc2s1.CNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)Nc3cccc4c3CCCC4)cc2oc1=O.Nc1cccc2c1CCCC2.[B].
What is the InChIKey of CID 167566587?
The InChIKey is LMOPAXORJKWPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S.C20H18N2O5S.C10H9NO4S.C10H13N.B/c1-23(21(26)22-15-9-5-7-12-6-3-4-8-13(12)15)18-11-16-17(29-18)10-14(19(24)27-2)20(25)28-16;1-22(17-10-15-16(28-17)9-13(18(23)24)19(25)27-15)20(26)21-14-8-4-6-11-5-2-3-7-12(11)14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;11-10-7-3-5-8-4-1-2-6-9(8)10;/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,22,26);4,6,8-10H,2-3,5,7H2,1H3,(H,21,26)(H,23,24);3-4,11H,1-2H3;3,5,7H,1-2,4,6,11H2;.
What are the key properties of CID 167566587?
CID 167566587 has a molecular weight of 1208.19 g/mol, XLogP of 11.74, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167566587 is sourced from PubChem (CID 167566587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).