CID 160969208

C85H81B3Br3N17O7P2 — CID 160969208

IUPAC—
SMILESCc1c(Br)cncc1C=O.Cc1c(Br)cncc1CO.Cc1c(Br)cncc1CO.Cc1c(CO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(CO)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H19BN5OP.C21H23B2N4O2P.C21H17N5O.2C7H8BrNO.C7H6BrNO/c1-13-15(12-29)10-24-11-17(13)14-7-8-20-16(9-14)21(27-28(20)30(2)23)22-25-18-5-3-4-6-19(18)26-22;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-12-14(11-27)9-22-10-16(12)13-6-7-17-15(8-13)20(26-25-17)21-23-18-4-2-3-5-19(18)24-21;3*1-5-6(4-10)2-9-3-7(5)8/h3-11,29H,12H2,1-2H3,(H,25,26);6-12H,1-5H3,(H,24,25);2-10,27H,11H2,1H3,(H,23,24)(H,25,26);2*2-3,10H,4H2,1H3;2-4H,1H3
InChIKeyZFQIMJMHIZVQPJ-UHFFFAOYSA-N
MW1786.79 g/mol
LogP17.46
Rot. Bonds13

About CID 160969208

CID 160969208 (PubChem CID 160969208) has the molecular formula C85H81B3Br3N17O7P2 and a molecular weight of 1786.79 g/mol.

Molecular Properties

Compound NameCID 160969208
PubChem CID160969208
Molecular FormulaC85H81B3Br3N17O7P2
Molecular Weight1786.79 g/mol
Exact Mass1783.38
IUPAC Name—
SMILESCc1c(Br)cncc1C=O.Cc1c(Br)cncc1CO.Cc1c(Br)cncc1CO.Cc1c(CO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(CO)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H19BN5OP.C21H23B2N4O2P.C21H17N5O.2C7H8BrNO.C7H6BrNO/c1-13-15(12-29)10-24-11-17(13)14-7-8-20-16(9-14)21(27-28(20)30(2)23)22-25-18-5-3-4-6-19(18)26-22;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-12-14(11-27)9-22-10-16(12)13-6-7-17-15(8-13)20(26-25-17)21-23-18-4-2-3-5-19(18)24-21;3*1-5-6(4-10)2-9-3-7(5)8/h3-11,29H,12H2,1-2H3,(H,25,26);6-12H,1-5H3,(H,24,25);2-10,27H,11H2,1H3,(H,23,24)(H,25,26);2*2-3,10H,4H2,1H3;2-4H,1H3
InChIKeyZFQIMJMHIZVQPJ-UHFFFAOYSA-N
XLogP17.46
TPSA331.26 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001786.79
LogP ≤ 517.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 160969208 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 160969208?
The IUPAC name of CID 160969208 (CID 160969208) is not available.
What is the SMILES notation for CID 160969208?
The canonical SMILES for CID 160969208 is Cc1c(Br)cncc1C=O.Cc1c(Br)cncc1CO.Cc1c(Br)cncc1CO.Cc1c(CO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(CO)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of CID 160969208?
The InChIKey is ZFQIMJMHIZVQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN5OP.C21H23B2N4O2P.C21H17N5O.2C7H8BrNO.C7H6BrNO/c1-13-15(12-29)10-24-11-17(13)14-7-8-20-16(9-14)21(27-28(20)30(2)23)22-25-18-5-3-4-6-19(18)26-22;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-12-14(11-27)9-22-10-16(12)13-6-7-17-15(8-13)20(26-25-17)21-23-18-4-2-3-5-19(18)24-21;3*1-5-6(4-10)2-9-3-7(5)8/h3-11,29H,12H2,1-2H3,(H,25,26);6-12H,1-5H3,(H,24,25);2-10,27H,11H2,1H3,(H,23,24)(H,25,26);2*2-3,10H,4H2,1H3;2-4H,1H3.
What are the key properties of CID 160969208?
CID 160969208 has a molecular weight of 1786.79 g/mol, XLogP of 17.46, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160969208 is sourced from PubChem (CID 160969208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).