bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride

C64H100F2N10O4 — CID 139175498

IUPACbis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.[F-].[F-]
InChIInChI=1S/2C16H14N4O2.2C16H36N.2FH/c2*21-15(13-7-3-9-17-13)19-11-5-1-2-6-12(11)20-16(22)14-8-4-10-18-14;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*1-10,17-18H,(H,19,21)(H,20,22);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2
InChIKeySNLIKRJEFBJIEK-UHFFFAOYSA-L
MW1111.57 g/mol
LogP9.71
Rot. Bonds32

About bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride

bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride (PubChem CID 139175498) has the molecular formula C64H100F2N10O4 and a molecular weight of 1111.57 g/mol. Its IUPAC name is bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride.

Molecular Properties

Compound Namebis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride
PubChem CID139175498
Molecular FormulaC64H100F2N10O4
Molecular Weight1111.57 g/mol
Exact Mass1110.79
IUPAC Namebis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.[F-].[F-]
InChIInChI=1S/2C16H14N4O2.2C16H36N.2FH/c2*21-15(13-7-3-9-17-13)19-11-5-1-2-6-12(11)20-16(22)14-8-4-10-18-14;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*1-10,17-18H,(H,19,21)(H,20,22);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2
InChIKeySNLIKRJEFBJIEK-UHFFFAOYSA-L
XLogP9.71
TPSA179.56 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.57
LogP ≤ 59.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-1H-pyrrole-2-carboxamide
CID 47009571
N-(2-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 51210810
N-naphthalen-1-yl-1H-pyrrole-2-carboxamide
CID 110461074
N-[2-(methylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43601088
N'-(4-butylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 8968206
N-[2-(cyclopenta-1,3-dien-1-ylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 102395215
N-(1-aminohexan-2-yl)-1H-pyrrole-2-carboxamide
CID 80697811
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
CID 139168917
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
bis(N-(1H-indol-7-yl)-2-[4-(1H-indol-7-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxamide);tetrakis(tetrabutylazanium);tetrachloride
CID 139181225
N-(3-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
CID 166130167

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride?
The IUPAC name of bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride (CID 139175498) is bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride.
What is the SMILES notation for bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride?
The canonical SMILES for bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.O=C(Nc1ccccc1NC(=O)c1ccc[nH]1)c1ccc[nH]1.[F-].[F-].
What is the InChIKey of bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride?
The InChIKey is SNLIKRJEFBJIEK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H14N4O2.2C16H36N.2FH/c2*21-15(13-7-3-9-17-13)19-11-5-1-2-6-12(11)20-16(22)14-8-4-10-18-14;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*1-10,17-18H,(H,19,21)(H,20,22);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2.
What are the key properties of bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride?
bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride has a molecular weight of 1111.57 g/mol, XLogP of 9.71, 32 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(1H-pyrrole-2-carbonylamino)phenyl]-1H-pyrrole-2-carboxamide);bis(tetrabutylazanium);difluoride is sourced from PubChem (CID 139175498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).