CID 157142841

C67H76BrN9O11 — CID 157142841

IUPAC—
SMILESBrCCOc1ccccc1.CCOC(=O)/C=C/c1cn[nH]c1.CCOC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.Nc1ccccc1CC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.O=C(O)/C=C/c1cnn(CCOc2ccccc2)c1.[2H][2H].[H][2H]
InChIInChI=1S/C21H21N3O2.C16H18N2O3.C14H14N2O3.C8H9BrO.C8H10N2O2.2H2/c22-21-9-5-4-6-18(21)14-19(25)11-10-17-15-23-24(16-17)12-13-26-20-7-2-1-3-8-20;1-2-20-16(19)9-8-14-12-17-18(13-14)10-11-21-15-6-4-3-5-7-15;17-14(18)7-6-12-10-15-16(11-12)8-9-19-13-4-2-1-3-5-13;9-6-7-10-8-4-2-1-3-5-8;1-2-12-8(11)4-3-7-5-9-10-6-7;;/h1-11,15-16H,12-14,22H2;3-9,12-13H,2,10-11H2,1H3;1-7,10-11H,8-9H2,(H,17,18);1-5H,6-7H2;3-6H,2H2,1H3,(H,9,10);2*1H/b11-10+;9-8+;7-6+;;4-3+;;/i;;;;;1+1D;1+1
InChIKeyAKJNUDFLMRZYRL-BKQRWRTOSA-N
MW1266.32 g/mol
LogP11.91
Rot. Bonds27

About CID 157142841

CID 157142841 (PubChem CID 157142841) has the molecular formula C67H76BrN9O11 and a molecular weight of 1266.32 g/mol.

Molecular Properties

Compound NameCID 157142841
PubChem CID157142841
Molecular FormulaC67H76BrN9O11
Molecular Weight1266.32 g/mol
Exact Mass1264.50
IUPAC Name—
SMILESBrCCOc1ccccc1.CCOC(=O)/C=C/c1cn[nH]c1.CCOC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.Nc1ccccc1CC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.O=C(O)/C=C/c1cnn(CCOc2ccccc2)c1.[2H][2H].[H][2H]
InChIInChI=1S/C21H21N3O2.C16H18N2O3.C14H14N2O3.C8H9BrO.C8H10N2O2.2H2/c22-21-9-5-4-6-18(21)14-19(25)11-10-17-15-23-24(16-17)12-13-26-20-7-2-1-3-8-20;1-2-20-16(19)9-8-14-12-17-18(13-14)10-11-21-15-6-4-3-5-7-15;17-14(18)7-6-12-10-15-16(11-12)8-9-19-13-4-2-1-3-5-13;9-6-7-10-8-4-2-1-3-5-8;1-2-12-8(11)4-3-7-5-9-10-6-7;;/h1-11,15-16H,12-14,22H2;3-9,12-13H,2,10-11H2,1H3;1-7,10-11H,8-9H2,(H,17,18);1-5H,6-7H2;3-6H,2H2,1H3,(H,9,10);2*1H/b11-10+;9-8+;7-6+;;4-3+;;/i;;;;;1+1D;1+1
InChIKeyAKJNUDFLMRZYRL-BKQRWRTOSA-N
XLogP11.91
TPSA252.05 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.32
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157142841?
The IUPAC name of CID 157142841 (CID 157142841) is not available.
What is the SMILES notation for CID 157142841?
The canonical SMILES for CID 157142841 is BrCCOc1ccccc1.CCOC(=O)/C=C/c1cn[nH]c1.CCOC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.Nc1ccccc1CC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.O=C(O)/C=C/c1cnn(CCOc2ccccc2)c1.[2H][2H].[H][2H].
What is the InChIKey of CID 157142841?
The InChIKey is AKJNUDFLMRZYRL-BKQRWRTOSA-N. The full InChI is InChI=1S/C21H21N3O2.C16H18N2O3.C14H14N2O3.C8H9BrO.C8H10N2O2.2H2/c22-21-9-5-4-6-18(21)14-19(25)11-10-17-15-23-24(16-17)12-13-26-20-7-2-1-3-8-20;1-2-20-16(19)9-8-14-12-17-18(13-14)10-11-21-15-6-4-3-5-7-15;17-14(18)7-6-12-10-15-16(11-12)8-9-19-13-4-2-1-3-5-13;9-6-7-10-8-4-2-1-3-5-8;1-2-12-8(11)4-3-7-5-9-10-6-7;;/h1-11,15-16H,12-14,22H2;3-9,12-13H,2,10-11H2,1H3;1-7,10-11H,8-9H2,(H,17,18);1-5H,6-7H2;3-6H,2H2,1H3,(H,9,10);2*1H/b11-10+;9-8+;7-6+;;4-3+;;/i;;;;;1+1D;1+1.
What are the key properties of CID 157142841?
CID 157142841 has a molecular weight of 1266.32 g/mol, XLogP of 11.91, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157142841 is sourced from PubChem (CID 157142841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).