bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate

C42H40N10O3 — CID 139074909

IUPACbis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate
SMILESCN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O
InChIInChI=1S/2C21H17N5.3H2O/c2*1-26(2)14-9-7-13(8-10-14)21-24-19-15-5-3-11-22-17(15)18-16(20(19)25-21)6-4-12-23-18;;;/h2*3-12H,1-2H3,(H,24,25);3*1H2
InChIKeyGFKSZQYHTBYOHG-UHFFFAOYSA-N
MW732.85 g/mol
LogP6.31
Rot. Bonds4

About bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate

bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate (PubChem CID 139074909) has the molecular formula C42H40N10O3 and a molecular weight of 732.85 g/mol. Its IUPAC name is bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate.

Molecular Properties

Compound Namebis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate
PubChem CID139074909
Molecular FormulaC42H40N10O3
Molecular Weight732.85 g/mol
Exact Mass732.33
IUPAC Namebis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate
SMILESCN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O
InChIInChI=1S/2C21H17N5.3H2O/c2*1-26(2)14-9-7-13(8-10-14)21-24-19-15-5-3-11-22-17(15)18-16(20(19)25-21)6-4-12-23-18;;;/h2*3-12H,1-2H3,(H,24,25);3*1H2
InChIKeyGFKSZQYHTBYOHG-UHFFFAOYSA-N
XLogP6.31
TPSA209.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
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6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
Way-207024
CID 11496610
Sdccggsk-0000286.P001
CID 22727427
7-(5,6-Dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 56595784
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9959718
N-methyl-N-[[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
N-methyl-N-[(7-piperazin-1-yl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11625019
(8R)-N-Methyl-N-{[4-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]methyl}-5,6,7,8-tetrahydro-8-quinolinamine
CID 11718076
7-(5,6-Dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76329214
7-(5,6-Dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76332864

Frequently Asked Questions

What is the IUPAC name of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate?
The IUPAC name of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate (CID 139074909) is bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate.
What is the SMILES notation for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate?
The canonical SMILES for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate is CN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CN(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O.
What is the InChIKey of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate?
The InChIKey is GFKSZQYHTBYOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5.3H2O/c2*1-26(2)14-9-7-13(8-10-14)21-24-19-15-5-3-11-22-17(15)18-16(20(19)25-21)6-4-12-23-18;;;/h2*3-12H,1-2H3,(H,24,25);3*1H2.
What are the key properties of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate?
bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate has a molecular weight of 732.85 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline);trihydrate is sourced from PubChem (CID 139074909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).