bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate

C34H28N4O4 — CID 139083764

IUPACbis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate
SMILESO.O.OC1(c2ccccc2)c2cccnc2-c2ncccc21.OC1(c2ccccc2)c2cccnc2-c2ncccc21
InChIInChI=1S/2C17H12N2O.2H2O/c2*20-17(12-6-2-1-3-7-12)13-8-4-10-18-15(13)16-14(17)9-5-11-19-16;;/h2*1-11,20H;2*1H2
InChIKeyICEDMGYRHOTAPP-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.83
Rot. Bonds2

About bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate

bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate (PubChem CID 139083764) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate.

Molecular Properties

Compound Namebis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate
PubChem CID139083764
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Namebis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate
SMILESO.O.OC1(c2ccccc2)c2cccnc2-c2ncccc21.OC1(c2ccccc2)c2cccnc2-c2ncccc21
InChIInChI=1S/2C17H12N2O.2H2O/c2*20-17(12-6-2-1-3-7-12)13-8-4-10-18-15(13)16-14(17)9-5-11-19-16;;/h2*1-11,20H;2*1H2
InChIKeyICEDMGYRHOTAPP-UHFFFAOYSA-N
XLogP3.83
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-biphenyl-2-yl-5H-cyclopenta[2,1-b;3,4-b']dipyridin-5-ol
CID 69412952
5-Phenyl-5H-cyclopenta[2,1-b:3,4-b']dipyridin-5-ol
CID 101866341
8-[2-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
CID 141460914
8-[(2-Fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
CID 21465315
9-Hydroxy-9-(3,6-diphenylpyridazin-4-yl)-4-azafluorene
CID 15047485
9-Hydroxy-9-(2-pyridyl)-4-azafluorene
CID 15781459
4,5-Diazafluoren-9-ol
CID 139057996
[2-[4-(Hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol
CID 139176302
8-(4-Pyridin-4-yl-3-pyridinyl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
CID 640032
2-(5-Hydroxy-5H-indeno[1,2-b]pyridin-5-yl)-1-phenylethanone oxime
CID 9603591
8-(Pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
CID 54001251
5-(2-Phenylphenyl)indeno[1,2-b]pyridin-5-ol
CID 59760565

Frequently Asked Questions

What is the IUPAC name of bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate?
The IUPAC name of bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate (CID 139083764) is bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate.
What is the SMILES notation for bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate?
The canonical SMILES for bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate is O.O.OC1(c2ccccc2)c2cccnc2-c2ncccc21.OC1(c2ccccc2)c2cccnc2-c2ncccc21.
What is the InChIKey of bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate?
The InChIKey is ICEDMGYRHOTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N2O.2H2O/c2*20-17(12-6-2-1-3-7-12)13-8-4-10-18-15(13)16-14(17)9-5-11-19-16;;/h2*1-11,20H;2*1H2.
What are the key properties of bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate?
bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate has a molecular weight of 556.62 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol);dihydrate is sourced from PubChem (CID 139083764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).