CID 160637716

C103H70B2BrF8N16O4 — CID 160637716

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)c(F)cn1.Fc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c(F)cn1.OB(O)c1cc(F)ncc1F.[B]
InChIInChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-29-22-38-32(36)20-27(29)30-17-16-26-28-21-37-19-18-31(28)40(33(26)39-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21;16-11-7-19-14(17)5-9(11)12-2-1-8-10-6-18-4-3-13(10)21-15(8)20-12;7-4-2-9-5(8)1-3(4)6(10)11;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;
InChIKeyKAIGDHWJDMPERJ-UHFFFAOYSA-N
MW1849.31 g/mol
LogP21.77
Rot. Bonds12

About CID 160637716

CID 160637716 (PubChem CID 160637716) has the molecular formula C103H70B2BrF8N16O4 and a molecular weight of 1849.31 g/mol.

Molecular Properties

Compound NameCID 160637716
PubChem CID160637716
Molecular FormulaC103H70B2BrF8N16O4
Molecular Weight1849.31 g/mol
Exact Mass1847.50
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)c(F)cn1.Fc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c(F)cn1.OB(O)c1cc(F)ncc1F.[B]
InChIInChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-29-22-38-32(36)20-27(29)30-17-16-26-28-21-37-19-18-31(28)40(33(26)39-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21;16-11-7-19-14(17)5-9(11)12-2-1-8-10-6-18-4-3-13(10)21-15(8)20-12;7-4-2-9-5(8)1-3(4)6(10)11;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;
InChIKeyKAIGDHWJDMPERJ-UHFFFAOYSA-N
XLogP21.77
TPSA252.02 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.31
LogP ≤ 521.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze CID 160637716 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 160637716?
The IUPAC name of CID 160637716 (CID 160637716) is not available.
What is the SMILES notation for CID 160637716?
The canonical SMILES for CID 160637716 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)c(F)cn1.Fc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c(F)cn1.OB(O)c1cc(F)ncc1F.[B].
What is the InChIKey of CID 160637716?
The InChIKey is KAIGDHWJDMPERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-29-22-38-32(36)20-27(29)30-17-16-26-28-21-37-19-18-31(28)40(33(26)39-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21;16-11-7-19-14(17)5-9(11)12-2-1-8-10-6-18-4-3-13(10)21-15(8)20-12;7-4-2-9-5(8)1-3(4)6(10)11;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;.
What are the key properties of CID 160637716?
CID 160637716 has a molecular weight of 1849.31 g/mol, XLogP of 21.77, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160637716 is sourced from PubChem (CID 160637716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).