CID 161317509

C52H64B3N8O9UVW — CID 161317509

IUPAC—
SMILESC.CC(C)c1cccc2[nH]c(C(=O)O)cc12.CC(C)c1ccccc1C=O.COC(=O)/C(=C/c1ccccc1C(C)C)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(C(C)C)cccc2[nH]1.[B].[B].[B].[U].[V].[W]
InChIInChI=1S/C13H15N3O2.C13H15NO2.C12H13NO2.C10H12O.C3H5N3O2.CH4.3B.U.V.W/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3;1-8(2)9-5-4-6-11-10(9)7-12(14-11)13(15)16-3;1-7(2)8-4-3-5-10-9(8)6-11(13-10)12(14)15;1-8(2)10-6-4-3-5-9(10)7-11;1-8-3(7)2-5-6-4;;;;;;;/h4-9H,1-3H3;4-8,14H,1-3H3;3-7,13H,1-2H3,(H,14,15);3-8H,1-2H3;2H2,1H3;1H4;;;;;;/b12-8-;;;;;;;;;;;
InChIKeyKIQAXOPSSJRLIW-UVUQSPHASA-N
MW1450.38 g/mol
LogP12.28
Rot. Bonds12

About CID 161317509

CID 161317509 (PubChem CID 161317509) has the molecular formula C52H64B3N8O9UVW and a molecular weight of 1450.38 g/mol.

Molecular Properties

Compound NameCID 161317509
PubChem CID161317509
Molecular FormulaC52H64B3N8O9UVW
Molecular Weight1450.38 g/mol
Exact Mass1450.45
IUPAC Name—
SMILESC.CC(C)c1cccc2[nH]c(C(=O)O)cc12.CC(C)c1ccccc1C=O.COC(=O)/C(=C/c1ccccc1C(C)C)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(C(C)C)cccc2[nH]1.[B].[B].[B].[U].[V].[W]
InChIInChI=1S/C13H15N3O2.C13H15NO2.C12H13NO2.C10H12O.C3H5N3O2.CH4.3B.U.V.W/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3;1-8(2)9-5-4-6-11-10(9)7-12(14-11)13(15)16-3;1-7(2)8-4-3-5-10-9(8)6-11(13-10)12(14)15;1-8(2)10-6-4-3-5-9(10)7-11;1-8-3(7)2-5-6-4;;;;;;;/h4-9H,1-3H3;4-8,14H,1-3H3;3-7,13H,1-2H3,(H,14,15);3-8H,1-2H3;2H2,1H3;1H4;;;;;;/b12-8-;;;;;;;;;;;
InChIKeyKIQAXOPSSJRLIW-UVUQSPHASA-N
XLogP12.28
TPSA262.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.38
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
2-chlorophenol;2-(2-chlorophenoxy)benzaldehyde;[4-(2-chlorophenoxy)-1H-indol-2-yl]methanol;2-fluorobenzaldehyde;methyl (E)-2-azido-3-[2-(2-chlorophenoxy)phenyl]prop-2-enoate;methyl 4-(2-chlorophenoxy)-1H-indole-2-carboxylate
CID 159874549
4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate
CID 158131273
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 160634737
ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate
CID 159486228
ethyl 4-oxo-5-propan-2-yl-1H-quinoline-2-carboxylate
CID 19735183
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
methyl 7-methyl-4-propan-2-yl-1H-indole-2-carboxylate
CID 54101647
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
CID 161379320

Frequently Asked Questions

What is the IUPAC name of CID 161317509?
The IUPAC name of CID 161317509 (CID 161317509) is not available.
What is the SMILES notation for CID 161317509?
The canonical SMILES for CID 161317509 is C.CC(C)c1cccc2[nH]c(C(=O)O)cc12.CC(C)c1ccccc1C=O.COC(=O)/C(=C/c1ccccc1C(C)C)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(C(C)C)cccc2[nH]1.[B].[B].[B].[U].[V].[W].
What is the InChIKey of CID 161317509?
The InChIKey is KIQAXOPSSJRLIW-UVUQSPHASA-N. The full InChI is InChI=1S/C13H15N3O2.C13H15NO2.C12H13NO2.C10H12O.C3H5N3O2.CH4.3B.U.V.W/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3;1-8(2)9-5-4-6-11-10(9)7-12(14-11)13(15)16-3;1-7(2)8-4-3-5-10-9(8)6-11(13-10)12(14)15;1-8(2)10-6-4-3-5-9(10)7-11;1-8-3(7)2-5-6-4;;;;;;;/h4-9H,1-3H3;4-8,14H,1-3H3;3-7,13H,1-2H3,(H,14,15);3-8H,1-2H3;2H2,1H3;1H4;;;;;;/b12-8-;;;;;;;;;;;.
What are the key properties of CID 161317509?
CID 161317509 has a molecular weight of 1450.38 g/mol, XLogP of 12.28, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161317509 is sourced from PubChem (CID 161317509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).