CID 158847905

C90H116B3Cl3N22O7 — CID 158847905

IUPAC—
SMILESC.C.C.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.[B]
InChIInChI=1S/C24H28N6.2C19H22ClN5O2.C14H14ClN5.C9H13N.C2H5B2O3.3CH4.B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-11-9-13-12(2)23-25(18(26)27-19(3,4)5)15(13)10-14(11)24(6)16-7-8-21-17(20)22-16;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;/h8-13H,1-7H3,(H,25,26,27);2*7-10H,1-6H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;3*1H4;
InChIKeyARHDLNCNPPBSGQ-UHFFFAOYSA-N
MW1756.86 g/mol
LogP21.43
Rot. Bonds14

About CID 158847905

CID 158847905 (PubChem CID 158847905) has the molecular formula C90H116B3Cl3N22O7 and a molecular weight of 1756.86 g/mol.

Molecular Properties

Compound NameCID 158847905
PubChem CID158847905
Molecular FormulaC90H116B3Cl3N22O7
Molecular Weight1756.86 g/mol
Exact Mass1754.87
IUPAC Name—
SMILESC.C.C.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.[B]
InChIInChI=1S/C24H28N6.2C19H22ClN5O2.C14H14ClN5.C9H13N.C2H5B2O3.3CH4.B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-11-9-13-12(2)23-25(18(26)27-19(3,4)5)15(13)10-14(11)24(6)16-7-8-21-17(20)22-16;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;/h8-13H,1-7H3,(H,25,26,27);2*7-10H,1-6H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;3*1H4;
InChIKeyARHDLNCNPPBSGQ-UHFFFAOYSA-N
XLogP21.43
TPSA324.40 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.86
LogP ≤ 521.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 158847905 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 158847905?
The IUPAC name of CID 158847905 (CID 158847905) is not available.
What is the SMILES notation for CID 158847905?
The canonical SMILES for CID 158847905 is C.C.C.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1N(C)c1ccnc(Cl)n1.[B].
What is the InChIKey of CID 158847905?
The InChIKey is ARHDLNCNPPBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6.2C19H22ClN5O2.C14H14ClN5.C9H13N.C2H5B2O3.3CH4.B/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-11-9-13-12(2)23-25(18(26)27-19(3,4)5)15(13)10-14(11)24(6)16-7-8-21-17(20)22-16;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;/h8-13H,1-7H3,(H,25,26,27);2*7-10H,1-6H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;3*1H4;.
What are the key properties of CID 158847905?
CID 158847905 has a molecular weight of 1756.86 g/mol, XLogP of 21.43, 14 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158847905 is sourced from PubChem (CID 158847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).