CID 155726025

C50H102BN2 — CID 155726025

IUPAC—
SMILESC=C(C)/C(N)=C\C1=C(C)CCCC1.C=CC.C=CCC.CC.CC.CC.CC(C)C.CCCC(C)CCC.CCCCCC.Nc1ccccc1.[B]=C
InChIInChI=1S/C12H19N.C8H18.C6H7N.C6H14.C4H10.C4H8.C3H6.3C2H6.CH2B/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-6-8(3)7-5-2;7-6-4-2-1-3-5-6;1-3-5-6-4-2;1-4(2)3;1-3-4-2;1-3-2;4*1-2/h8H,1,4-7,13H2,2-3H3;8H,4-7H2,1-3H3;1-5H,7H2;3-6H2,1-2H3;4H,1-3H3;3H,1,4H2,2H3;3H,1H2,2H3;3*1-2H3;1H2/b12-8+;;;;;;;;;;
InChIKeyDFXZSGRNOFYHEJ-QTLWAHODSA-N
MW742.19 g/mol
LogP17.48
Rot. Bonds10

About CID 155726025

CID 155726025 (PubChem CID 155726025) has the molecular formula C50H102BN2 and a molecular weight of 742.19 g/mol.

Molecular Properties

Compound NameCID 155726025
PubChem CID155726025
Molecular FormulaC50H102BN2
Molecular Weight742.19 g/mol
Exact Mass741.81
IUPAC Name—
SMILESC=C(C)/C(N)=C\C1=C(C)CCCC1.C=CC.C=CCC.CC.CC.CC.CC(C)C.CCCC(C)CCC.CCCCCC.Nc1ccccc1.[B]=C
InChIInChI=1S/C12H19N.C8H18.C6H7N.C6H14.C4H10.C4H8.C3H6.3C2H6.CH2B/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-6-8(3)7-5-2;7-6-4-2-1-3-5-6;1-3-5-6-4-2;1-4(2)3;1-3-4-2;1-3-2;4*1-2/h8H,1,4-7,13H2,2-3H3;8H,4-7H2,1-3H3;1-5H,7H2;3-6H2,1-2H3;4H,1-3H3;3H,1,4H2,2H3;3H,1H2,2H3;3*1-2H3;1H2/b12-8+;;;;;;;;;;
InChIKeyDFXZSGRNOFYHEJ-QTLWAHODSA-N
XLogP17.48
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.19
LogP ≤ 517.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze CID 155726025 with MolForge

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Related Compounds

ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane
CID 155725948
acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
CID 155725999
ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
CID 145312488
aniline;hexane-1,1-diol
CID 174683657
aniline;ethane;2-methylpropane
CID 158321840
ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
CID 172565349
2-amino-4-(2-methylpentyl)phenol;aniline
CID 177369380
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
CID 143683737
aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride
CID 142254688
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
CID 144959576
4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
CID 171834524
propane;[(E)-2-prop-1-en-2-ylhept-1-enyl]benzene
CID 143966502

Frequently Asked Questions

What is the IUPAC name of CID 155726025?
The IUPAC name of CID 155726025 (CID 155726025) is not available.
What is the SMILES notation for CID 155726025?
The canonical SMILES for CID 155726025 is C=C(C)/C(N)=C\C1=C(C)CCCC1.C=CC.C=CCC.CC.CC.CC.CC(C)C.CCCC(C)CCC.CCCCCC.Nc1ccccc1.[B]=C.
What is the InChIKey of CID 155726025?
The InChIKey is DFXZSGRNOFYHEJ-QTLWAHODSA-N. The full InChI is InChI=1S/C12H19N.C8H18.C6H7N.C6H14.C4H10.C4H8.C3H6.3C2H6.CH2B/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-6-8(3)7-5-2;7-6-4-2-1-3-5-6;1-3-5-6-4-2;1-4(2)3;1-3-4-2;1-3-2;4*1-2/h8H,1,4-7,13H2,2-3H3;8H,4-7H2,1-3H3;1-5H,7H2;3-6H2,1-2H3;4H,1-3H3;3H,1,4H2,2H3;3H,1H2,2H3;3*1-2H3;1H2/b12-8+;;;;;;;;;;.
What are the key properties of CID 155726025?
CID 155726025 has a molecular weight of 742.19 g/mol, XLogP of 17.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726025 is sourced from PubChem (CID 155726025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).