9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene

C26H16N4 — CID 157134370

IUPAC9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene
SMILESc1ccc(-n2c3ccc[nH]c3c3c4c(ccc32)c2ccccc2c2ncnc24)cc1
InChIInChI=1S/C26H16N4/c1-2-7-16(8-3-1)30-20-13-12-18-17-9-4-5-10-19(17)24-26(29-15-28-24)22(18)23(20)25-21(30)11-6-14-27-25/h1-15,27H
InChIKeyRAYRJGPWKABBBB-UHFFFAOYSA-N
MW384.44 g/mol
LogP6.36
Rot. Bonds1

About 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene

9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene (PubChem CID 157134370) has the molecular formula C26H16N4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene
PubChem CID157134370
Molecular FormulaC26H16N4
Molecular Weight384.44 g/mol
Exact Mass384.14
IUPAC Name9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene
SMILESc1ccc(-n2c3ccc[nH]c3c3c4c(ccc32)c2ccccc2c2ncnc24)cc1
InChIInChI=1S/C26H16N4/c1-2-7-16(8-3-1)30-20-13-12-18-17-9-4-5-10-19(17)24-26(29-15-28-24)22(18)23(20)25-21(30)11-6-14-27-25/h1-15,27H
InChIKeyRAYRJGPWKABBBB-UHFFFAOYSA-N
XLogP6.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene (CID 157134370) is 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene is c1ccc(-n2c3ccc[nH]c3c3c4c(ccc32)c2ccccc2c2ncnc24)cc1.
What is the InChIKey of 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene?
The InChIKey is RAYRJGPWKABBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4/c1-2-7-16(8-3-1)30-20-13-12-18-17-9-4-5-10-19(17)24-26(29-15-28-24)22(18)23(20)25-21(30)11-6-14-27-25/h1-15,27H.
What are the key properties of 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene?
9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene has a molecular weight of 384.44 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-4,9,21,23-tetrazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(24),2,5,7,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 157134370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).