3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene

C32H18N4 — CID 134958575

IUPAC3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene
SMILESc1ccc2c(c1)ccc1c2nc2ccc3ccc4ccc5nc6c7ccccc7ccc6n5c4c3n21
InChIInChI=1S/C32H18N4/c1-3-7-23-19(5-1)11-15-25-29(23)33-27-17-13-21-9-10-22-14-18-28-34-30-24-8-4-2-6-20(24)12-16-26(30)36(28)32(22)31(21)35(25)27/h1-18H
InChIKeyGWYKWPAGERMSLZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP7.90
Rot. Bonds

About 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene

3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene (PubChem CID 134958575) has the molecular formula C32H18N4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene.

Molecular Properties

Compound Name3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene
PubChem CID134958575
Molecular FormulaC32H18N4
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene
SMILESc1ccc2c(c1)ccc1c2nc2ccc3ccc4ccc5nc6c7ccccc7ccc6n5c4c3n21
InChIInChI=1S/C32H18N4/c1-3-7-23-19(5-1)11-15-25-29(23)33-27-17-13-21-9-10-22-14-18-28-34-30-24-8-4-2-6-20(24)12-16-26(30)36(28)32(22)31(21)35(25)27/h1-18H
InChIKeyGWYKWPAGERMSLZ-UHFFFAOYSA-N
XLogP7.90
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene?
The IUPAC name of 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene (CID 134958575) is 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene.
What is the SMILES notation for 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene?
The canonical SMILES for 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene is c1ccc2c(c1)ccc1c2nc2ccc3ccc4ccc5nc6c7ccccc7ccc6n5c4c3n21.
What is the InChIKey of 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene?
The InChIKey is GWYKWPAGERMSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4/c1-3-7-23-19(5-1)11-15-25-29(23)33-27-17-13-21-9-10-22-14-18-28-34-30-24-8-4-2-6-20(24)12-16-26(30)36(28)32(22)31(21)35(25)27/h1-18H.
What are the key properties of 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene?
3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene has a molecular weight of 458.52 g/mol, XLogP of 7.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,25,36-tetrazanonacyclo[19.15.0.02,18.03,15.04,13.07,12.024,36.026,35.027,32]hexatriaconta-1(21),2(18),4(13),5,7,9,11,14,16,19,22,24,26(35),27,29,31,33-heptadecaene is sourced from PubChem (CID 134958575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).