26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene

C30H17N — CID 139338750

IUPAC26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene
SMILESc1ccc2c(c1)ccc1c3ccc4ccccc4c3c3c(c21)-c1cccc2[nH]cc-3c12
InChIInChI=1S/C30H17N/c1-3-8-19-17(6-1)12-14-21-22-15-13-18-7-2-4-9-20(18)28(22)30-24-16-31-25-11-5-10-23(26(24)25)29(30)27(19)21/h1-16,31H
InChIKeyHXDXSAJXROMOIC-UHFFFAOYSA-N
MW391.47 g/mol
LogP8.43
Rot. Bonds

About 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene

26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene (PubChem CID 139338750) has the molecular formula C30H17N and a molecular weight of 391.47 g/mol. Its IUPAC name is 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene.

Molecular Properties

Compound Name26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene
PubChem CID139338750
Molecular FormulaC30H17N
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene
SMILESc1ccc2c(c1)ccc1c3ccc4ccccc4c3c3c(c21)-c1cccc2[nH]cc-3c12
InChIInChI=1S/C30H17N/c1-3-8-19-17(6-1)12-14-21-22-15-13-18-7-2-4-9-20(18)28(22)30-24-16-31-25-11-5-10-23(26(24)25)29(30)27(19)21/h1-16,31H
InChIKeyHXDXSAJXROMOIC-UHFFFAOYSA-N
XLogP8.43
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene?
The IUPAC name of 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene (CID 139338750) is 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene.
What is the SMILES notation for 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene?
The canonical SMILES for 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene is c1ccc2c(c1)ccc1c3ccc4ccccc4c3c3c(c21)-c1cccc2[nH]cc-3c12.
What is the InChIKey of 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene?
The InChIKey is HXDXSAJXROMOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N/c1-3-8-19-17(6-1)12-14-21-22-15-13-18-7-2-4-9-20(18)28(22)30-24-16-31-25-11-5-10-23(26(24)25)29(30)27(19)21/h1-16,31H.
What are the key properties of 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene?
26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene has a molecular weight of 391.47 g/mol, XLogP of 8.43, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 26-azaoctacyclo[22.6.1.02,23.03,12.04,9.013,22.016,21.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,27,29-pentadecaene is sourced from PubChem (CID 139338750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).