8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene

C28H18N2 — CID 170710818

IUPAC8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene
SMILESc1cnc2ccc3cc4c(cc3c2c1)CCc1cc2c(ccc3ncccc32)cc1-4
InChIInChI=1S/C28H18N2/c1-3-21-23-13-17-5-6-18-14-24-20(8-10-28-22(24)4-2-12-30-28)16-26(18)25(17)15-19(23)7-9-27(21)29-11-1/h1-4,7-16H,5-6H2
InChIKeyIVWKONCJHUKBFL-UHFFFAOYSA-N
MW382.47 g/mol
LogP6.86
Rot. Bonds

About 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene

8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene (PubChem CID 170710818) has the molecular formula C28H18N2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene.

Molecular Properties

Compound Name8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene
PubChem CID170710818
Molecular FormulaC28H18N2
Molecular Weight382.47 g/mol
Exact Mass382.15
IUPAC Name8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene
SMILESc1cnc2ccc3cc4c(cc3c2c1)CCc1cc2c(ccc3ncccc32)cc1-4
InChIInChI=1S/C28H18N2/c1-3-21-23-13-17-5-6-18-14-24-20(8-10-28-22(24)4-2-12-30-28)16-26(18)25(17)15-19(23)7-9-27(21)29-11-1/h1-4,7-16H,5-6H2
InChIKeyIVWKONCJHUKBFL-UHFFFAOYSA-N
XLogP6.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene?
The IUPAC name of 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene (CID 170710818) is 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene.
What is the SMILES notation for 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene?
The canonical SMILES for 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene is c1cnc2ccc3cc4c(cc3c2c1)CCc1cc2c(ccc3ncccc32)cc1-4.
What is the InChIKey of 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene?
The InChIKey is IVWKONCJHUKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2/c1-3-21-23-13-17-5-6-18-14-24-20(8-10-28-22(24)4-2-12-30-28)16-26(18)25(17)15-19(23)7-9-27(21)29-11-1/h1-4,7-16H,5-6H2.
What are the key properties of 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene?
8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene has a molecular weight of 382.47 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-diazaheptacyclo[16.12.0.02,15.04,13.07,12.020,29.021,26]triaconta-1(18),2(15),3,5,7(12),8,10,13,19,21(26),22,24,27,29-tetradecaene is sourced from PubChem (CID 170710818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).