CID 161085015

C103H70B2BrF8N16O4 — CID 161085015

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc(F)c3F)nc21.Fc1nccc(-c2ccc3c(n2)[nH]c2ccncc23)c1F.Fc1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1F.OB(O)c1ccnc(F)c1F.[B]
InChIInChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-31-27(18-21-38-32(31)36)29-17-16-26-28-22-37-20-19-30(28)40(33(26)39-29)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)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21;16-13-9(3-6-19-14(13)17)11-2-1-8-10-7-18-5-4-12(10)21-15(8)20-11;7-4-3(6(10)11)1-2-9-5(4)8;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;
InChIKeyVFRFDSOPKYOLSJ-UHFFFAOYSA-N
MW1849.31 g/mol
LogP21.77
Rot. Bonds12

About CID 161085015

CID 161085015 (PubChem CID 161085015) has the molecular formula C103H70B2BrF8N16O4 and a molecular weight of 1849.31 g/mol.

Molecular Properties

Compound NameCID 161085015
PubChem CID161085015
Molecular FormulaC103H70B2BrF8N16O4
Molecular Weight1849.31 g/mol
Exact Mass1847.50
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc(F)c3F)nc21.Fc1nccc(-c2ccc3c(n2)[nH]c2ccncc23)c1F.Fc1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1F.OB(O)c1ccnc(F)c1F.[B]
InChIInChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-31-27(18-21-38-32(31)36)29-17-16-26-28-22-37-20-19-30(28)40(33(26)39-29)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)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21;16-13-9(3-6-19-14(13)17)11-2-1-8-10-7-18-5-4-12(10)21-15(8)20-11;7-4-3(6(10)11)1-2-9-5(4)8;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;
InChIKeyVFRFDSOPKYOLSJ-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 161085015?
The IUPAC name of CID 161085015 (CID 161085015) is not available.
What is the SMILES notation for CID 161085015?
The canonical SMILES for CID 161085015 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc(F)c3F)nc21.Fc1nccc(-c2ccc3c(n2)[nH]c2ccncc23)c1F.Fc1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1F.OB(O)c1ccnc(F)c1F.[B].
What is the InChIKey of CID 161085015?
The InChIKey is VFRFDSOPKYOLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-31-27(18-21-38-32(31)36)29-17-16-26-28-22-37-20-19-30(28)40(33(26)39-29)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)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21;16-13-9(3-6-19-14(13)17)11-2-1-8-10-7-18-5-4-12(10)21-15(8)20-11;7-4-3(6(10)11)1-2-9-5(4)8;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;.
What are the key properties of CID 161085015?
CID 161085015 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 161085015 is sourced from PubChem (CID 161085015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).