23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene

C28H16N2 — CID 162721031

IUPAC23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene
SMILESc1ccc2c(c1)ccc1c3ccc4ccccc4c3c3nc4ccccc4nc3c21
InChIInChI=1S/C28H16N2/c1-3-9-19-17(7-1)13-15-21-22-16-14-18-8-2-4-10-20(18)26(22)28-27(25(19)21)29-23-11-5-6-12-24(23)30-28/h1-16H
InChIKeyPCWBKWGHLJBOQR-UHFFFAOYSA-N
MW380.45 g/mol
LogP7.40
Rot. Bonds

About 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene

23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene (PubChem CID 162721031) has the molecular formula C28H16N2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene
PubChem CID162721031
Molecular FormulaC28H16N2
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene
SMILESc1ccc2c(c1)ccc1c3ccc4ccccc4c3c3nc4ccccc4nc3c21
InChIInChI=1S/C28H16N2/c1-3-9-19-17(7-1)13-15-21-22-16-14-18-8-2-4-10-20(18)26(22)28-27(25(19)21)29-23-11-5-6-12-24(23)30-28/h1-16H
InChIKeyPCWBKWGHLJBOQR-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 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?
The IUPAC name of 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene (CID 162721031) is 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene.
What is the SMILES notation for 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?
The canonical SMILES for 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene is c1ccc2c(c1)ccc1c3ccc4ccccc4c3c3nc4ccccc4nc3c21.
What is the InChIKey of 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?
The InChIKey is PCWBKWGHLJBOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2/c1-3-9-19-17(7-1)13-15-21-22-16-14-18-8-2-4-10-20(18)26(22)28-27(25(19)21)29-23-11-5-6-12-24(23)30-28/h1-16H.
What are the key properties of 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene?
23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-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 23,30-diazaheptacyclo[20.8.0.02,11.03,8.012,21.015,20.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28-pentadecaene is sourced from PubChem (CID 162721031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).