4-ethynyl-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

C32H18N6 — CID 170074103

IUPAC4-ethynyl-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)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C32H18N6/c1-2-20-18-31-29-16-6-14-27(36-29)25-12-4-10-23(34-25)21-8-3-9-22(33-21)24-11-5-13-26(35-24)28-15-7-17-30(37-28)32(19-20)38-31/h1,3-19H
InChIKeyCLUIIJIAGZRATK-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.64
Rot. Bonds

About 4-ethynyl-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-ethynyl-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 170074103) has the molecular formula C32H18N6 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-ethynyl-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-ethynyl-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 CID170074103
Molecular FormulaC32H18N6
Molecular Weight486.54 g/mol
Exact Mass486.16
IUPAC Name4-ethynyl-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)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C32H18N6/c1-2-20-18-31-29-16-6-14-27(36-29)25-12-4-10-23(34-25)21-8-3-9-22(33-21)24-11-5-13-26(35-24)28-15-7-17-30(37-28)32(19-20)38-31/h1,3-19H
InChIKeyCLUIIJIAGZRATK-UHFFFAOYSA-N
XLogP6.64
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethynyl-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-ethynyl-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-ethynyl-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 170074103) is 4-ethynyl-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-ethynyl-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-ethynyl-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)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1.
What is the InChIKey of 4-ethynyl-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 CLUIIJIAGZRATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N6/c1-2-20-18-31-29-16-6-14-27(36-29)25-12-4-10-23(34-25)21-8-3-9-22(33-21)24-11-5-13-26(35-24)28-15-7-17-30(37-28)32(19-20)38-31/h1,3-19H.
What are the key properties of 4-ethynyl-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-ethynyl-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 486.54 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-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 170074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).