2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene

C26H36N4 — CID 13229086

IUPAC2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
SMILESC1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3NCCCCCC/N=C\2C=C1
InChIInChI=1S/C26H36N4/c1-2-12-20-28-25-17-9-6-10-18-26(25)30-22-14-4-3-13-21-29-24-16-8-5-7-15-23(24)27-19-11-1/h5-10,15-18,27,30H,1-4,11-14,19-22H2/b28-25-,29-24+
InChIKeyMHDITQZMOCTSHK-UTZNAMSVSA-N
MW404.60 g/mol
LogP5.20
Rot. Bonds

About 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene

2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene (PubChem CID 13229086) has the molecular formula C26H36N4 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene.

Molecular Properties

Compound Name2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
PubChem CID13229086
Molecular FormulaC26H36N4
Molecular Weight404.60 g/mol
Exact Mass404.29
IUPAC Name2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
SMILESC1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3NCCCCCC/N=C\2C=C1
InChIInChI=1S/C26H36N4/c1-2-12-20-28-25-17-9-6-10-18-26(25)30-22-14-4-3-13-21-29-24-16-8-5-7-15-23(24)27-19-11-1/h5-10,15-18,27,30H,1-4,11-14,19-22H2/b28-25-,29-24+
InChIKeyMHDITQZMOCTSHK-UTZNAMSVSA-N
XLogP5.20
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'colchicine_A(3)', 'substructure': 'N/A'}

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Related Compounds

13,28-Dibromo-2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
CID 358335
2,10,18,26-Tetrazatricyclo[25.5.0.011,17]dotriaconta-1,10,12,14,16,27,29,31-octaene
CID 358337
2,6,14,18-Tetrazatricyclo[17.5.0.07,13]tetracosa-1,6,8,10,12,19,21,23-octaene
CID 358339
N'-[7-(6-aminohexylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]hexane-1,6-diamine
CID 101917799
2,7,15,20-Tetrazatricyclo[19.5.0.08,14]hexacosa-1,8,10,12,14,21,23,25-octaene
CID 358321
2,6,14,21-Tetrazatricyclo[20.5.0.07,13]heptacosa-1,6,8,10,12,22,24,26-octaene
CID 358327
2,6,14,20-Tetrazatricyclo[19.5.0.07,13]hexacosa-1,6,8,10,12,21,23,25-octaene
CID 10876259
(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene
CID 10916160
2,8,16,22-Tetrazatricyclo[21.5.0.09,15]octacosa-1,8,10,12,14,23,25,27-octaene
CID 11813095
N-propan-2-yl-7-[3-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]propylimino]cyclohepta-1,3,5-trien-1-amine
CID 12049043
N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine
CID 15204753
N-cyclohexyl-7-cyclohexyliminocyclohepta-1,3,5-trien-1-amine
CID 16079130

Frequently Asked Questions

What is the IUPAC name of 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The IUPAC name of 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene (CID 13229086) is 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene.
What is the SMILES notation for 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The canonical SMILES for 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene is C1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3NCCCCCC/N=C\2C=C1.
What is the InChIKey of 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The InChIKey is MHDITQZMOCTSHK-UTZNAMSVSA-N. The full InChI is InChI=1S/C26H36N4/c1-2-12-20-28-25-17-9-6-10-18-26(25)30-22-14-4-3-13-21-29-24-16-8-5-7-15-23(24)27-19-11-1/h5-10,15-18,27,30H,1-4,11-14,19-22H2/b28-25-,29-24+.
What are the key properties of 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene has a molecular weight of 404.60 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,17,24-tetrazatricyclo[23.5.0.010,16]triaconta-1,10,12,14,16,25,27,29-octaene is sourced from PubChem (CID 13229086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).