CID 157293138

C56H67Br2N11O3 — CID 157293138

IUPAC—
SMILESCC.CN1NC2(CC3(CCCCC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1NC2(CC3(CCCCC3)Oc3ccc(Br)cc32)N=C1N.N#C/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C23H25N5O.C16H21BrN4O.C15H15BrN2O.C2H6/c1-28-21(25)26-23(27-28)15-22(10-3-2-4-11-22)29-20-9-8-18(13-19(20)23)17-7-5-6-16(12-17)14-24;1-21-14(18)19-16(20-21)10-15(7-3-2-4-8-15)22-13-6-5-11(17)9-12(13)16;16-11-4-5-14-12(8-11)13(18-10-17)9-15(19-14)6-2-1-3-7-15;1-2/h5-9,12-13,27H,2-4,10-11,15H2,1H3,(H2,25,26);5-6,9,20H,2-4,7-8,10H2,1H3,(H2,18,19);4-5,8H,1-3,6-7,9H2;1-2H3/b;;18-13+;
InChIKeyBBANXTMAXYDNQH-NCRSPBBGSA-N
MW1102.03 g/mol
LogP11.71
Rot. Bonds1

About CID 157293138

CID 157293138 (PubChem CID 157293138) has the molecular formula C56H67Br2N11O3 and a molecular weight of 1102.03 g/mol.

Molecular Properties

Compound NameCID 157293138
PubChem CID157293138
Molecular FormulaC56H67Br2N11O3
Molecular Weight1102.03 g/mol
Exact Mass1099.38
IUPAC Name—
SMILESCC.CN1NC2(CC3(CCCCC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1NC2(CC3(CCCCC3)Oc3ccc(Br)cc32)N=C1N.N#C/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C23H25N5O.C16H21BrN4O.C15H15BrN2O.C2H6/c1-28-21(25)26-23(27-28)15-22(10-3-2-4-11-22)29-20-9-8-18(13-19(20)23)17-7-5-6-16(12-17)14-24;1-21-14(18)19-16(20-21)10-15(7-3-2-4-8-15)22-13-6-5-11(17)9-12(13)16;16-11-4-5-14-12(8-11)13(18-10-17)9-15(19-14)6-2-1-3-7-15;1-2/h5-9,12-13,27H,2-4,10-11,15H2,1H3,(H2,25,26);5-6,9,20H,2-4,7-8,10H2,1H3,(H2,18,19);4-5,8H,1-3,6-7,9H2;1-2H3/b;;18-13+;
InChIKeyBBANXTMAXYDNQH-NCRSPBBGSA-N
XLogP11.71
TPSA194.93 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.03
LogP ≤ 511.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
CID 58424642
[6-(3-cyanophenyl)-2,2-dimethyl-3H-chromen-4-ylidene]cyanamide
CID 143944584
CID 158733078
CID 158733078
CID 58424026
CID 58424026
CID 58424673
CID 58424673
CID 58424387
CID 58424387
CID 58424260
CID 58424260
CID 46178809
CID 46178809
CID 159304384
CID 159304384
3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
CID 158163076
CID 58424077
CID 58424077
CID 91091141
CID 91091141

Frequently Asked Questions

What is the IUPAC name of CID 157293138?
The IUPAC name of CID 157293138 (CID 157293138) is not available.
What is the SMILES notation for CID 157293138?
The canonical SMILES for CID 157293138 is CC.CN1NC2(CC3(CCCCC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1NC2(CC3(CCCCC3)Oc3ccc(Br)cc32)N=C1N.N#C/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21.
What is the InChIKey of CID 157293138?
The InChIKey is BBANXTMAXYDNQH-NCRSPBBGSA-N. The full InChI is InChI=1S/C23H25N5O.C16H21BrN4O.C15H15BrN2O.C2H6/c1-28-21(25)26-23(27-28)15-22(10-3-2-4-11-22)29-20-9-8-18(13-19(20)23)17-7-5-6-16(12-17)14-24;1-21-14(18)19-16(20-21)10-15(7-3-2-4-8-15)22-13-6-5-11(17)9-12(13)16;16-11-4-5-14-12(8-11)13(18-10-17)9-15(19-14)6-2-1-3-7-15;1-2/h5-9,12-13,27H,2-4,10-11,15H2,1H3,(H2,25,26);5-6,9,20H,2-4,7-8,10H2,1H3,(H2,18,19);4-5,8H,1-3,6-7,9H2;1-2H3/b;;18-13+;.
What are the key properties of CID 157293138?
CID 157293138 has a molecular weight of 1102.03 g/mol, XLogP of 11.71, 1 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157293138 is sourced from PubChem (CID 157293138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).