2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene

C28H16N2 — CID 633293

IUPAC2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3c4ccccc4c4ccccc4c3nc21
InChIInChI=1S/C28H16N2/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-25(21)29-27-23-15-7-3-11-19(23)20-12-4-8-16-24(20)28(27)30-26/h1-16H
InChIKeyMPCDPKFEJFKCLI-UHFFFAOYSA-N
MW380.45 g/mol
LogP7.40
Rot. Bonds

About 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene

2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene (PubChem CID 633293) has the molecular formula C28H16N2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
PubChem CID633293
Molecular FormulaC28H16N2
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3c4ccccc4c4ccccc4c3nc21
InChIInChI=1S/C28H16N2/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-25(21)29-27-23-15-7-3-11-19(23)20-12-4-8-16-24(20)28(27)30-26/h1-16H
InChIKeyMPCDPKFEJFKCLI-UHFFFAOYSA-N
XLogP7.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene (CID 633293) is 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene is c1ccc2c(c1)c1ccccc1c1nc3c4ccccc4c4ccccc4c3nc21.
What is the InChIKey of 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene?
The InChIKey is MPCDPKFEJFKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-25(21)29-27-23-15-7-3-11-19(23)20-12-4-8-16-24(20)28(27)30-26/h1-16H.
What are the key properties of 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene?
2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene has a molecular weight of 380.45 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-diazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 633293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).