cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)

C69H78CeF9N14O9S3-3 — CID 162291421

IUPACcerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
SMILESCCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.CCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce]
InChIInChI=1S/2C33H39N7.3CHF3O3S.Ce/c2*1-4-19-38-28-16-10-7-13-25(28)34-31(38)22-37(23-32-35-26-14-8-11-17-29(26)39(32)20-5-2)24-33-36-27-15-9-12-18-30(27)40(33)21-6-3;3*2-1(3,4)8(5,6)7;/h2*7-18H,4-6,19-24H2,1-3H3;3*(H,5,6,7);/p-3
InChIKeyNBMJDKFCHXVUEF-UHFFFAOYSA-K
MW1654.77 g/mol
LogP14.49
Rot. Bonds24

About cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)

cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate) (PubChem CID 162291421) has the molecular formula C69H78CeF9N14O9S3-3 and a molecular weight of 1654.77 g/mol. Its IUPAC name is cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namecerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
PubChem CID162291421
Molecular FormulaC69H78CeF9N14O9S3-3
Molecular Weight1654.77 g/mol
Exact Mass1653.42
IUPAC Namecerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
SMILESCCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.CCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce]
InChIInChI=1S/2C33H39N7.3CHF3O3S.Ce/c2*1-4-19-38-28-16-10-7-13-25(28)34-31(38)22-37(23-32-35-26-14-8-11-17-29(26)39(32)20-5-2)24-33-36-27-15-9-12-18-30(27)40(33)21-6-3;3*2-1(3,4)8(5,6)7;/h2*7-18H,4-6,19-24H2,1-3H3;3*(H,5,6,7);/p-3
InChIKeyNBMJDKFCHXVUEF-UHFFFAOYSA-K
XLogP14.49
TPSA285.00 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.77
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(dipropylamino)methyl]benzimidazol-1-yl]ethanol
CID 82311619
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
3-[2-[(dipropylamino)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311798
3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
CID 82310964
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
2-fluoro-2-methyl-3-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 112565050
N,N'-dimethyl-N'-[(1-propylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 79753322
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
N-methyl-1-phenyl-N-[(1-propylbenzimidazol-2-yl)methyl]methanamine;hydrochloride
CID 171151744
1-methoxy-2-methyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79754393
trifluoro-[(1-propylbenzimidazol-2-yl)methyl]boranuide
CID 79753961
1-propyl-2-[(1-propylbenzimidazol-2-yl)methoxymethyl]benzimidazole
CID 11302951

Frequently Asked Questions

What is the IUPAC name of cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)?
The IUPAC name of cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate) (CID 162291421) is cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate).
What is the SMILES notation for cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)?
The canonical SMILES for cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate) is CCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.CCCn1c(CN(Cc2nc3ccccc3n2CCC)Cc2nc3ccccc3n2CCC)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ce].
What is the InChIKey of cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)?
The InChIKey is NBMJDKFCHXVUEF-UHFFFAOYSA-K. The full InChI is InChI=1S/2C33H39N7.3CHF3O3S.Ce/c2*1-4-19-38-28-16-10-7-13-25(28)34-31(38)22-37(23-32-35-26-14-8-11-17-29(26)39(32)20-5-2)24-33-36-27-15-9-12-18-30(27)40(33)21-6-3;3*2-1(3,4)8(5,6)7;/h2*7-18H,4-6,19-24H2,1-3H3;3*(H,5,6,7);/p-3.
What are the key properties of cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)?
cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate) has a molecular weight of 1654.77 g/mol, XLogP of 14.49, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 162291421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).