1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone

C26H22N6O2 — CID 24827978

IUPAC1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2C3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12
InChIInChI=1S/C26H22N6O2/c1-17(33)23-27-31(19-11-5-3-6-12-19)25-26-30(22-16-10-9-15-21(22)29(23)25)24(18(2)34)28-32(26)20-13-7-4-8-14-20/h3-16,25-26H,1-2H3
InChIKeyFSBXJBGXLSFBQW-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.81
Rot. Bonds4

About 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone

1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone (PubChem CID 24827978) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone.

Molecular Properties

Compound Name1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone
PubChem CID24827978
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2C3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12
InChIInChI=1S/C26H22N6O2/c1-17(33)23-27-31(19-11-5-3-6-12-19)25-26-30(22-16-10-9-15-21(22)29(23)25)24(18(2)34)28-32(26)20-13-7-4-8-14-20/h3-16,25-26H,1-2H3
InChIKeyFSBXJBGXLSFBQW-UHFFFAOYSA-N
XLogP3.81
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone?
The IUPAC name of 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone (CID 24827978) is 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone.
What is the SMILES notation for 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone?
The canonical SMILES for 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C2C3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12.
What is the InChIKey of 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone?
The InChIKey is FSBXJBGXLSFBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-17(33)23-27-31(19-11-5-3-6-12-19)25-26-30(22-16-10-9-15-21(22)29(23)25)24(18(2)34)28-32(26)20-13-7-4-8-14-20/h3-16,25-26H,1-2H3.
What are the key properties of 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone?
1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone has a molecular weight of 450.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone is sourced from PubChem (CID 24827978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).