CID 165000451

C61H73B2Cl2LiN18O7S3 — CID 165000451

IUPAC—
SMILESC.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CO)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(CO)s1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[B].[CH-]1CCCO1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1.[Li+]
InChIInChI=1S/C19H17N7OS.C14H19BN3O2.C12H13ClN4O2S.C11H13ClN4OS.C4H7O.CH4.B.Li/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(12)13-4-7(8)11-16-15-10(5-17)18-11;1-2-4-5-3-1;;;/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-4,6,17H,5H2,1-2H3,(H,13,14);3H,1-2,4H2;1H4;;/q;;;;-1;;;+1/b;10-7+,16-8+;;;;;;
InChIKeyNQSJDPOPKXHJAD-SXRNFUBPSA-N
MW1366.05 g/mol
LogP8.13
Rot. Bonds19

About CID 165000451

CID 165000451 (PubChem CID 165000451) has the molecular formula C61H73B2Cl2LiN18O7S3 and a molecular weight of 1366.05 g/mol.

Molecular Properties

Compound NameCID 165000451
PubChem CID165000451
Molecular FormulaC61H73B2Cl2LiN18O7S3
Molecular Weight1366.05 g/mol
Exact Mass1364.48
IUPAC Name—
SMILESC.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CO)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(CO)s1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[B].[CH-]1CCCO1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1.[Li+]
InChIInChI=1S/C19H17N7OS.C14H19BN3O2.C12H13ClN4O2S.C11H13ClN4OS.C4H7O.CH4.B.Li/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(12)13-4-7(8)11-16-15-10(5-17)18-11;1-2-4-5-3-1;;;/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-4,6,17H,5H2,1-2H3,(H,13,14);3H,1-2,4H2;1H4;;/q;;;;-1;;;+1/b;10-7+,16-8+;;;;;;
InChIKeyNQSJDPOPKXHJAD-SXRNFUBPSA-N
XLogP8.13
TPSA362.07 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001366.05
LogP ≤ 58.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165000451?
The IUPAC name of CID 165000451 (CID 165000451) is not available.
What is the SMILES notation for CID 165000451?
The canonical SMILES for CID 165000451 is C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CO)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(CO)s1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[B].[CH-]1CCCO1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1.[Li+].
What is the InChIKey of CID 165000451?
The InChIKey is NQSJDPOPKXHJAD-SXRNFUBPSA-N. The full InChI is InChI=1S/C19H17N7OS.C14H19BN3O2.C12H13ClN4O2S.C11H13ClN4OS.C4H7O.CH4.B.Li/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(12)13-4-7(8)11-16-15-10(5-17)18-11;1-2-4-5-3-1;;;/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-4,6,17H,5H2,1-2H3,(H,13,14);3H,1-2,4H2;1H4;;/q;;;;-1;;;+1/b;10-7+,16-8+;;;;;;.
What are the key properties of CID 165000451?
CID 165000451 has a molecular weight of 1366.05 g/mol, XLogP of 8.13, 19 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165000451 is sourced from PubChem (CID 165000451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).