5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H27N3O3 — CID 102493953

IUPAC5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCn1c2ccccc2c2cc(C=C3C(=O)NC(=O)NC3=O)ccc21
InChIInChI=1S/C25H27N3O3/c1-2-3-4-5-6-9-14-28-21-11-8-7-10-18(21)19-15-17(12-13-22(19)28)16-20-23(29)26-25(31)27-24(20)30/h7-8,10-13,15-16H,2-6,9,14H2,1H3,(H2,26,27,29,30,31)
InChIKeyHNGQYDKHXPWISZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.90
Rot. Bonds8

About 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 102493953) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID102493953
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCn1c2ccccc2c2cc(C=C3C(=O)NC(=O)NC3=O)ccc21
InChIInChI=1S/C25H27N3O3/c1-2-3-4-5-6-9-14-28-21-11-8-7-10-18(21)19-15-17(12-13-22(19)28)16-20-23(29)26-25(31)27-24(20)30/h7-8,10-13,15-16H,2-6,9,14H2,1H3,(H2,26,27,29,30,31)
InChIKeyHNGQYDKHXPWISZ-UHFFFAOYSA-N
XLogP4.90
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 122400981
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
9-octylcarbazole-2-carbaldehyde
CID 71623415
benzene;9-octylcarbazole
CID 175067369
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
3-[(9-ethylcarbazol-3-yl)methylidene]-1H-indol-2-one
CID 69456553
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902

Frequently Asked Questions

What is the IUPAC name of 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 102493953) is 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCn1c2ccccc2c2cc(C=C3C(=O)NC(=O)NC3=O)ccc21.
What is the InChIKey of 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HNGQYDKHXPWISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-3-4-5-6-9-14-28-21-11-8-7-10-18(21)19-15-17(12-13-22(19)28)16-20-23(29)26-25(31)27-24(20)30/h7-8,10-13,15-16H,2-6,9,14H2,1H3,(H2,26,27,29,30,31).
What are the key properties of 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 417.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-octylcarbazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 102493953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).