CID 158847671

C64H66B3N8O — CID 158847671

IUPAC—
SMILESC#CC#CC#C.CC(C)c1cccc(C(C)C)c1/N=C/c1nn(Cc2ccccn2)c2ccccc12.CC(C)c1cccc(C(C)C)c1N.O=Cc1nn(Cc2ccccn2)c2ccccc12.[B][B][B].c1ccccc1
InChIInChI=1S/C26H28N4.C14H11N3O.C12H19N.C6H6.C6H2.B3/c1-18(2)21-12-9-13-22(19(3)4)26(21)28-16-24-23-11-5-6-14-25(23)30(29-24)17-20-10-7-8-15-27-20;18-10-13-12-6-1-2-7-14(12)17(16-13)9-11-5-3-4-8-15-11;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-2/h5-16,18-19H,17H2,1-4H3;1-8,10H,9H2;5-9H,13H2,1-4H3;1-6H;1-2H;/b28-16+;;;;;
InChIKeySZYIBHMHAXXFAO-IXOFFKEASA-N
MW995.72 g/mol
LogP13.09
Rot. Bonds11

About CID 158847671

CID 158847671 (PubChem CID 158847671) has the molecular formula C64H66B3N8O and a molecular weight of 995.72 g/mol.

Molecular Properties

Compound NameCID 158847671
PubChem CID158847671
Molecular FormulaC64H66B3N8O
Molecular Weight995.72 g/mol
Exact Mass995.56
IUPAC Name—
SMILESC#CC#CC#C.CC(C)c1cccc(C(C)C)c1/N=C/c1nn(Cc2ccccn2)c2ccccc12.CC(C)c1cccc(C(C)C)c1N.O=Cc1nn(Cc2ccccn2)c2ccccc12.[B][B][B].c1ccccc1
InChIInChI=1S/C26H28N4.C14H11N3O.C12H19N.C6H6.C6H2.B3/c1-18(2)21-12-9-13-22(19(3)4)26(21)28-16-24-23-11-5-6-14-25(23)30(29-24)17-20-10-7-8-15-27-20;18-10-13-12-6-1-2-7-14(12)17(16-13)9-11-5-3-4-8-15-11;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-2/h5-16,18-19H,17H2,1-4H3;1-8,10H,9H2;5-9H,13H2,1-4H3;1-6H;1-2H;/b28-16+;;;;;
InChIKeySZYIBHMHAXXFAO-IXOFFKEASA-N
XLogP13.09
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.72
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 161032381
CID 161032381
tetrakis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);zinc
CID 139116950
N-[2,6-di(propan-2-yl)phenyl]-1-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methanimine
CID 101384973
1-[(1-methylpiperidin-2-yl)methyl]indazole-3-carbaldehyde
CID 89103267
1-[(4-chloro-2-methylphenyl)methyl]indazole-3-carbaldehyde
CID 86652367
N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine
CID 68749083
1-propan-2-ylindazole-3-carbaldehyde
CID 87676732
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(pyridin-2-ylmethyl)indazole-3-carboxamide
CID 143855936
N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 68745734
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
1-(2,5-diphenyl-1,3-oxazol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine
CID 58932997
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-methyl-2-pyridinyl]methanimine;neodymium(3+);trichloride
CID 173243069

Frequently Asked Questions

What is the IUPAC name of CID 158847671?
The IUPAC name of CID 158847671 (CID 158847671) is not available.
What is the SMILES notation for CID 158847671?
The canonical SMILES for CID 158847671 is C#CC#CC#C.CC(C)c1cccc(C(C)C)c1/N=C/c1nn(Cc2ccccn2)c2ccccc12.CC(C)c1cccc(C(C)C)c1N.O=Cc1nn(Cc2ccccn2)c2ccccc12.[B][B][B].c1ccccc1.
What is the InChIKey of CID 158847671?
The InChIKey is SZYIBHMHAXXFAO-IXOFFKEASA-N. The full InChI is InChI=1S/C26H28N4.C14H11N3O.C12H19N.C6H6.C6H2.B3/c1-18(2)21-12-9-13-22(19(3)4)26(21)28-16-24-23-11-5-6-14-25(23)30(29-24)17-20-10-7-8-15-27-20;18-10-13-12-6-1-2-7-14(12)17(16-13)9-11-5-3-4-8-15-11;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-2/h5-16,18-19H,17H2,1-4H3;1-8,10H,9H2;5-9H,13H2,1-4H3;1-6H;1-2H;/b28-16+;;;;;.
What are the key properties of CID 158847671?
CID 158847671 has a molecular weight of 995.72 g/mol, XLogP of 13.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158847671 is sourced from PubChem (CID 158847671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).