31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene

C30H30N6 — CID 25137953

IUPAC31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
SMILESc1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)C2
InChIInChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2
InChIKeyHPZNEJMSDXKLNF-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.51
Rot. Bonds

About 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene

31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene (PubChem CID 25137953) has the molecular formula C30H30N6 and a molecular weight of 474.61 g/mol. Its IUPAC name is 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene.

Molecular Properties

Compound Name31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
PubChem CID25137953
Molecular FormulaC30H30N6
Molecular Weight474.61 g/mol
Exact Mass474.25
IUPAC Name31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene
SMILESc1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)C2
InChIInChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2
InChIKeyHPZNEJMSDXKLNF-UHFFFAOYSA-N
XLogP5.51
TPSA94.74 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.61
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

Analyze 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The IUPAC name of 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene (CID 25137953) is 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene.
What is the SMILES notation for 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The canonical SMILES for 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene is c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)C2.
What is the InChIKey of 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
The InChIKey is HPZNEJMSDXKLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2.
What are the key properties of 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene?
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene has a molecular weight of 474.61 g/mol, XLogP of 5.51, 0 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene is sourced from PubChem (CID 25137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).