CID 161415290

C63H56BBrCl3F3N23S — CID 161415290

IUPAC—
SMILESCc1cc2ncccn2c1.Cc1ccc(N)cc1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS
InChIInChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C8H8N2.C7H6BrN3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-7-5-8-9-3-2-4-10(8)6-7;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H;3H
InChIKeyDPBRUUIIIMDXCC-UHFFFAOYSA-N
MW1421.44 g/mol
LogP14.74
Rot. Bonds4

About CID 161415290

CID 161415290 (PubChem CID 161415290) has the molecular formula C63H56BBrCl3F3N23S and a molecular weight of 1421.44 g/mol.

Molecular Properties

Compound NameCID 161415290
PubChem CID161415290
Molecular FormulaC63H56BBrCl3F3N23S
Molecular Weight1421.44 g/mol
Exact Mass1418.31
IUPAC Name—
SMILESCc1cc2ncccn2c1.Cc1ccc(N)cc1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS
InChIInChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C8H8N2.C7H6BrN3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-7-5-8-9-3-2-4-10(8)6-7;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H;3H
InChIKeyDPBRUUIIIMDXCC-UHFFFAOYSA-N
XLogP14.74
TPSA265.81 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.44
LogP ≤ 514.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161415290?
The IUPAC name of CID 161415290 (CID 161415290) is not available.
What is the SMILES notation for CID 161415290?
The canonical SMILES for CID 161415290 is Cc1cc2ncccn2c1.Cc1ccc(N)cc1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS.
What is the InChIKey of CID 161415290?
The InChIKey is DPBRUUIIIMDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C8H8N2.C7H6BrN3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-7-5-8-9-3-2-4-10(8)6-7;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,1H3;2-5H,8H2,1H3;1-2H;3H.
What are the key properties of CID 161415290?
CID 161415290 has a molecular weight of 1421.44 g/mol, XLogP of 14.74, 4 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161415290 is sourced from PubChem (CID 161415290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).