6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene

C28H14N2 — CID 177481933

IUPAC6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene
SMILESc1ccc2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc2c1)c7c46)C8)C5
InChIInChI=1S/C28H14N2/c1-2-4-20-19(3-1)29-27-17-9-7-15-11-13-5-6-14-12-16-8-10-18(28(27)30-20)26-24(16)22(14)21(13)23(15)25(17)26/h1-10H,11-12H2
InChIKeyROPWWUVFBNCHJB-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.64
Rot. Bonds

About 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene

6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene (PubChem CID 177481933) has the molecular formula C28H14N2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene.

Molecular Properties

Compound Name6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene
PubChem CID177481933
Molecular FormulaC28H14N2
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene
SMILESc1ccc2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc2c1)c7c46)C8)C5
InChIInChI=1S/C28H14N2/c1-2-4-20-19(3-1)29-27-17-9-7-15-11-13-5-6-14-12-16-8-10-18(28(27)30-20)26-24(16)22(14)21(13)23(15)25(17)26/h1-10H,11-12H2
InChIKeyROPWWUVFBNCHJB-UHFFFAOYSA-N
XLogP6.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.64
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 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene?
The IUPAC name of 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene (CID 177481933) is 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene.
What is the SMILES notation for 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene?
The canonical SMILES for 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene is c1ccc2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc2c1)c7c46)C8)C5.
What is the InChIKey of 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene?
The InChIKey is ROPWWUVFBNCHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2/c1-2-4-20-19(3-1)29-27-17-9-7-15-11-13-5-6-14-12-16-8-10-18(28(27)30-20)26-24(16)22(14)21(13)23(15)25(17)26/h1-10H,11-12H2.
What are the key properties of 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene?
6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene has a molecular weight of 378.43 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diazanonacyclo[21.6.1.04,28.05,14.07,12.015,27.018,26.020,25.024,29]triaconta-1(29),2,4(28),5,7,9,11,13,15(27),16,18(26),20(25),21,23-tetradecaene is sourced from PubChem (CID 177481933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).