CID 165042911

C86H115BCl6N7O5S4 — CID 165042911

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(Cl)s1.ClCc1ccc(Cl)s1.[B]
InChIInChI=1S/C23H31ClN2OS.C17H19ClN2OS.C17H21ClN2S.C13H17NO.C6H11ClO.C5H4Cl2S.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;
InChIKeyWXMLCAKCWKRQLC-UHFFFAOYSA-N
MW1678.71 g/mol
LogP24.86
Rot. Bonds10

About CID 165042911

CID 165042911 (PubChem CID 165042911) has the molecular formula C86H115BCl6N7O5S4 and a molecular weight of 1678.71 g/mol.

Molecular Properties

Compound NameCID 165042911
PubChem CID165042911
Molecular FormulaC86H115BCl6N7O5S4
Molecular Weight1678.71 g/mol
Exact Mass1674.61
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(Cl)s1.ClCc1ccc(Cl)s1.[B]
InChIInChI=1S/C23H31ClN2OS.C17H19ClN2OS.C17H21ClN2S.C13H17NO.C6H11ClO.C5H4Cl2S.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;
InChIKeyWXMLCAKCWKRQLC-UHFFFAOYSA-N
XLogP24.86
TPSA177.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.71
LogP ≤ 524.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze CID 165042911 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 165042911?
The IUPAC name of CID 165042911 (CID 165042911) is not available.
What is the SMILES notation for CID 165042911?
The canonical SMILES for CID 165042911 is C.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(Cl)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(Cl)s1.ClCc1ccc(Cl)s1.[B].
What is the InChIKey of CID 165042911?
The InChIKey is WXMLCAKCWKRQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2OS.C17H19ClN2OS.C17H21ClN2S.C13H17NO.C6H11ClO.C5H4Cl2S.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;.
What are the key properties of CID 165042911?
CID 165042911 has a molecular weight of 1678.71 g/mol, XLogP of 24.86, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165042911 is sourced from PubChem (CID 165042911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).