CID 158733078

C56H55ClN10O4 — CID 158733078

IUPAC—
SMILESCN1OC2(CC3(CCN(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CNO.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC2(CCN(c4ccccc4)CC2)O3)c1
InChIInChI=1S/C28H27N5O2.C27H22N4O.CH5NO.ClH/c1-32-26(30)31-28(35-32)19-27(12-14-33(15-13-27)23-8-3-2-4-9-23)34-25-11-10-22(17-24(25)28)21-7-5-6-20(16-21)18-29;1-29-22-7-5-6-20(16-22)21-10-11-26-24(17-21)25(30-19-28)18-27(32-26)12-14-31(15-13-27)23-8-3-2-4-9-23;1-2-3;/h2-11,16-17H,12-15,19H2,1H3,(H2,30,31);2-11,16-17H,12-15,18H2;2-3H,1H3;1H/b;30-25+;;
InChIKeyGSXPVVNIRLNICM-NMFCSHMWSA-N
MW967.58 g/mol
LogP10.40
Rot. Bonds4

About CID 158733078

CID 158733078 (PubChem CID 158733078) has the molecular formula C56H55ClN10O4 and a molecular weight of 967.58 g/mol.

Molecular Properties

Compound NameCID 158733078
PubChem CID158733078
Molecular FormulaC56H55ClN10O4
Molecular Weight967.58 g/mol
Exact Mass966.41
IUPAC Name—
SMILESCN1OC2(CC3(CCN(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CNO.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC2(CCN(c4ccccc4)CC2)O3)c1
InChIInChI=1S/C28H27N5O2.C27H22N4O.CH5NO.ClH/c1-32-26(30)31-28(35-32)19-27(12-14-33(15-13-27)23-8-3-2-4-9-23)34-25-11-10-22(17-24(25)28)21-7-5-6-20(16-21)18-29;1-29-22-7-5-6-20(16-22)21-10-11-26-24(17-21)25(30-19-28)18-27(32-26)12-14-31(15-13-27)23-8-3-2-4-9-23;1-2-3;/h2-11,16-17H,12-15,19H2,1H3,(H2,30,31);2-11,16-17H,12-15,18H2;2-3H,1H3;1H/b;30-25+;;
InChIKeyGSXPVVNIRLNICM-NMFCSHMWSA-N
XLogP10.40
TPSA172.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.58
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
CID 58424642
CID 58424673
CID 58424673
CID 58424260
CID 58424260
CID 58424052
CID 58424052
CID 58423862
CID 58423862
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
CID 157293138
CID 157293138
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 159304384
CID 159304384
CID 161314465
CID 161314465
[6-(3-cyanophenyl)-2,2-dimethyl-3H-chromen-4-ylidene]cyanamide
CID 143944584

Frequently Asked Questions

What is the IUPAC name of CID 158733078?
The IUPAC name of CID 158733078 (CID 158733078) is not available.
What is the SMILES notation for CID 158733078?
The canonical SMILES for CID 158733078 is CN1OC2(CC3(CCN(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CNO.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC2(CCN(c4ccccc4)CC2)O3)c1.
What is the InChIKey of CID 158733078?
The InChIKey is GSXPVVNIRLNICM-NMFCSHMWSA-N. The full InChI is InChI=1S/C28H27N5O2.C27H22N4O.CH5NO.ClH/c1-32-26(30)31-28(35-32)19-27(12-14-33(15-13-27)23-8-3-2-4-9-23)34-25-11-10-22(17-24(25)28)21-7-5-6-20(16-21)18-29;1-29-22-7-5-6-20(16-22)21-10-11-26-24(17-21)25(30-19-28)18-27(32-26)12-14-31(15-13-27)23-8-3-2-4-9-23;1-2-3;/h2-11,16-17H,12-15,19H2,1H3,(H2,30,31);2-11,16-17H,12-15,18H2;2-3H,1H3;1H/b;30-25+;;.
What are the key properties of CID 158733078?
CID 158733078 has a molecular weight of 967.58 g/mol, XLogP of 10.40, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158733078 is sourced from PubChem (CID 158733078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).