CID 161032381

C71H78BN8O — CID 161032381

IUPAC—
SMILESC.CC(C)c1cccc(C(C)C)c1N.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(/C=N/c2c(C(C)C)cccc2C(C)C)c2ccccc21.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(C=O)c2ccccc21.[B]
InChIInChI=1S/C35H36N4.C23H19N3O.C12H19N.CH4.B/c1-23(2)28-19-13-20-29(24(3)4)34(28)36-22-31-30-18-10-11-21-32(30)39(38-31)35(27-16-8-7-9-17-27)37-33-25(5)14-12-15-26(33)6;1-16-9-8-10-17(2)22(16)24-23(18-11-4-3-5-12-18)26-21-14-7-6-13-19(21)20(15-27)25-26;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;/h7-24H,1-6H3;3-15H,1-2H3;5-9H,13H2,1-4H3;1H4;/b36-22+,37-35-;24-23-;;;
InChIKeyOWNAZCWIYGWNMA-XAWVFQKOSA-N
MW1070.27 g/mol
LogP18.14
Rot. Bonds11

About CID 161032381

CID 161032381 (PubChem CID 161032381) has the molecular formula C71H78BN8O and a molecular weight of 1070.27 g/mol.

Molecular Properties

Compound NameCID 161032381
PubChem CID161032381
Molecular FormulaC71H78BN8O
Molecular Weight1070.27 g/mol
Exact Mass1069.64
IUPAC Name—
SMILESC.CC(C)c1cccc(C(C)C)c1N.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(/C=N/c2c(C(C)C)cccc2C(C)C)c2ccccc21.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(C=O)c2ccccc21.[B]
InChIInChI=1S/C35H36N4.C23H19N3O.C12H19N.CH4.B/c1-23(2)28-19-13-20-29(24(3)4)34(28)36-22-31-30-18-10-11-21-32(30)39(38-31)35(27-16-8-7-9-17-27)37-33-25(5)14-12-15-26(33)6;1-16-9-8-10-17(2)22(16)24-23(18-11-4-3-5-12-18)26-21-14-7-6-13-19(21)20(15-27)25-26;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;/h7-24H,1-6H3;3-15H,1-2H3;5-9H,13H2,1-4H3;1H4;/b36-22+,37-35-;24-23-;;;
InChIKeyOWNAZCWIYGWNMA-XAWVFQKOSA-N
XLogP18.14
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 518.14
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 158847671
CID 158847671
1-(3,5-dimethylpyrazol-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 102025834
1-propan-2-ylindazole-3-carbaldehyde
CID 87676732
N-[2,6-di(propan-2-yl)phenyl]-1-[4-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-5-methylimidazol-1-yl]ethanimine
CID 132837909
N-(2-methyl-6-propan-2-ylphenyl)propan-2-imine
CID 123174070
1-(2,5-diphenyl-1,3-oxazol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine
CID 58932997
2-methyl-6-propan-2-ylaniline
CID 162117439
3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136826646
N-[2,6-di(propan-2-yl)phenyl]-1-[4-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2755070
tris(dichlorocobalt);1-[6-(2,6-dimethylphenyl)-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]methanimine;N-[2,6-di(propan-2-yl)phenyl]-1-(6-naphthalen-1-yl-2-pyridinyl)ethanimine;N-[2,6-di(propan-2-yl)phenyl]-1-(6-naphthalen-1-yl-2-pyridinyl)methanimine
CID 158989069
N-(2-methyl-6-propan-2-ylphenyl)-1-quinolin-2-ylmethanimine
CID 20706875
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119

Frequently Asked Questions

What is the IUPAC name of CID 161032381?
The IUPAC name of CID 161032381 (CID 161032381) is not available.
What is the SMILES notation for CID 161032381?
The canonical SMILES for CID 161032381 is C.CC(C)c1cccc(C(C)C)c1N.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(/C=N/c2c(C(C)C)cccc2C(C)C)c2ccccc21.Cc1cccc(C)c1/N=C(/c1ccccc1)n1nc(C=O)c2ccccc21.[B].
What is the InChIKey of CID 161032381?
The InChIKey is OWNAZCWIYGWNMA-XAWVFQKOSA-N. The full InChI is InChI=1S/C35H36N4.C23H19N3O.C12H19N.CH4.B/c1-23(2)28-19-13-20-29(24(3)4)34(28)36-22-31-30-18-10-11-21-32(30)39(38-31)35(27-16-8-7-9-17-27)37-33-25(5)14-12-15-26(33)6;1-16-9-8-10-17(2)22(16)24-23(18-11-4-3-5-12-18)26-21-14-7-6-13-19(21)20(15-27)25-26;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;/h7-24H,1-6H3;3-15H,1-2H3;5-9H,13H2,1-4H3;1H4;/b36-22+,37-35-;24-23-;;;.
What are the key properties of CID 161032381?
CID 161032381 has a molecular weight of 1070.27 g/mol, XLogP of 18.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161032381 is sourced from PubChem (CID 161032381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).