(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one

C27H20N8O — CID 102033374

IUPAC(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one
SMILESCc1nn2cnc3c(c(-c4ccccc4)nn3-c3ccccc3)c2nc(=O)/c1=N\Nc1ccccc1
InChIInChI=1S/C27H20N8O/c1-18-23(31-30-20-13-7-3-8-14-20)27(36)29-26-22-24(19-11-5-2-6-12-19)33-35(21-15-9-4-10-16-21)25(22)28-17-34(26)32-18/h2-17,30H,1H3/b31-23-
InChIKeyWVSUEBDEKFOHNS-SXBRIOAWSA-N
MW472.51 g/mol
LogP3.73
Rot. Bonds4

About (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one

(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one (PubChem CID 102033374) has the molecular formula C27H20N8O and a molecular weight of 472.51 g/mol. Its IUPAC name is (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one.

Molecular Properties

Compound Name(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one
PubChem CID102033374
Molecular FormulaC27H20N8O
Molecular Weight472.51 g/mol
Exact Mass472.18
IUPAC Name(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one
SMILESCc1nn2cnc3c(c(-c4ccccc4)nn3-c3ccccc3)c2nc(=O)/c1=N\Nc1ccccc1
InChIInChI=1S/C27H20N8O/c1-18-23(31-30-20-13-7-3-8-14-20)27(36)29-26-22-24(19-11-5-2-6-12-19)33-35(21-15-9-4-10-16-21)25(22)28-17-34(26)32-18/h2-17,30H,1H3/b31-23-
InChIKeyWVSUEBDEKFOHNS-SXBRIOAWSA-N
XLogP3.73
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10,12-diphenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 10935869
5-chloro-4,6-dimethyl-1,3-diphenylpyrazolo[3,4-b]pyridine
CID 1480891
5-naphthalen-1-yl-10,12-diphenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 25136493
N-benzyl-2-(4-methyl-1,3-diphenylpyrazolo[5,4-b]pyridin-6-yl)oxyacetamide
CID 50799160
5-cyclohepta-1,3,5-trien-1-yl-1,3-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 91124954
5-(4-nitrophenyl)-10,12-diphenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 25136488
3-methyl-4,6-diphenylpyrazolo[4,5-d][1,2]oxazole
CID 86154193
6-methyl-1,4-diphenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 110171361
N-benzyl-4-(4-chlorophenyl)-6-methyl-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 101462732
5-methyl-1,3-diphenylpyrazolo[4,3-d]pyrimidine
CID 57380816
N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-diphenylpyrazolo[5,4-b]pyridin-6-yl)oxyacetamide
CID 50799254
4-methyl-1,3-diphenylpyrazol-5-amine
CID 43336769

Frequently Asked Questions

What is the IUPAC name of (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one?
The IUPAC name of (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one (CID 102033374) is (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one.
What is the SMILES notation for (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one?
The canonical SMILES for (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one is Cc1nn2cnc3c(c(-c4ccccc4)nn3-c3ccccc3)c2nc(=O)/c1=N\Nc1ccccc1.
What is the InChIKey of (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one?
The InChIKey is WVSUEBDEKFOHNS-SXBRIOAWSA-N. The full InChI is InChI=1S/C27H20N8O/c1-18-23(31-30-20-13-7-3-8-14-20)27(36)29-26-22-24(19-11-5-2-6-12-19)33-35(21-15-9-4-10-16-21)25(22)28-17-34(26)32-18/h2-17,30H,1H3/b31-23-.
What are the key properties of (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one?
(12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one has a molecular weight of 472.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-11-methyl-3,5-diphenyl-12-(phenylhydrazinylidene)-4,5,7,9,10,14-hexazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-13-one is sourced from PubChem (CID 102033374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).