CID 174896989

C39H42N3O6P — CID 174896989

IUPAC—
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.NP.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H18N2O6.2C12H10.H4NP/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h6-8,10H,5H2,1-4H3;2*1-10H;1-2H2
InChIKeyOVNKENXILHFYFU-UHFFFAOYSA-N
MW679.75 g/mol
LogP10.33
Rot. Bonds8

About CID 174896989

CID 174896989 (PubChem CID 174896989) has the molecular formula C39H42N3O6P and a molecular weight of 679.75 g/mol.

Molecular Properties

Compound NameCID 174896989
PubChem CID174896989
Molecular FormulaC39H42N3O6P
Molecular Weight679.75 g/mol
Exact Mass679.28
IUPAC Name—
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.NP.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H18N2O6.2C12H10.H4NP/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h6-8,10H,5H2,1-4H3;2*1-10H;1-2H2
InChIKeyOVNKENXILHFYFU-UHFFFAOYSA-N
XLogP10.33
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
CID 87992408
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
CID 158867482
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
CID 57252853
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
CID 6330405
CID 6330405
bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 88825730
2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate
CID 160544072
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate
CID 139644366

Frequently Asked Questions

What is the IUPAC name of CID 174896989?
The IUPAC name of CID 174896989 (CID 174896989) is not available.
What is the SMILES notation for CID 174896989?
The canonical SMILES for CID 174896989 is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.NP.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174896989?
The InChIKey is OVNKENXILHFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6.2C12H10.H4NP/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h6-8,10H,5H2,1-4H3;2*1-10H;1-2H2.
What are the key properties of CID 174896989?
CID 174896989 has a molecular weight of 679.75 g/mol, XLogP of 10.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174896989 is sourced from PubChem (CID 174896989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).