4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene

C34H18N6 — CID 170074140

IUPAC4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
SMILESC#Cc1cc2nc(c1)c1cc(C#C)cc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C34H18N6/c1-3-21-17-31-29-15-7-13-27(37-29)25-11-5-9-23(35-25)24-10-6-12-26(36-24)28-14-8-16-30(38-28)32-18-22(4-2)20-34(40-32)33(19-21)39-31/h1-2,5-20H
InChIKeyMLANMGRRBOAXNJ-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.62
Rot. Bonds

About 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene

4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene (PubChem CID 170074140) has the molecular formula C34H18N6 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene.

Molecular Properties

Compound Name4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
PubChem CID170074140
Molecular FormulaC34H18N6
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC Name4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
SMILESC#Cc1cc2nc(c1)c1cc(C#C)cc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C34H18N6/c1-3-21-17-31-29-15-7-13-27(37-29)25-11-5-9-23(35-25)24-10-6-12-26(36-24)28-14-8-16-30(38-28)32-18-22(4-2)20-34(40-32)33(19-21)39-31/h1-2,5-20H
InChIKeyMLANMGRRBOAXNJ-UHFFFAOYSA-N
XLogP6.62
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene?
The IUPAC name of 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene (CID 170074140) is 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene.
What is the SMILES notation for 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene?
The canonical SMILES for 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene is C#Cc1cc2nc(c1)c1cc(C#C)cc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1.
What is the InChIKey of 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene?
The InChIKey is MLANMGRRBOAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N6/c1-3-21-17-31-29-15-7-13-27(37-29)25-11-5-9-23(35-25)24-10-6-12-26(36-24)28-14-8-16-30(38-28)32-18-22(4-2)20-34(40-32)33(19-21)39-31/h1-2,5-20H.
What are the key properties of 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene?
4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene has a molecular weight of 510.56 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene is sourced from PubChem (CID 170074140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).