6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)

C36H30N4Ni — CID 171366319

IUPAC6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)
SMILESCc1cc(C)c(/C2=c3\cc/c([n-]3)=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([n-]3)=C3\C=CC2=N3)c(C)c1.[Ni+2]
InChIInChI=1S/C36H30N4.Ni/c1-19-15-21(3)33(22(4)16-19)35-29-11-7-25(37-29)27-9-13-31(39-27)36(34-23(5)17-20(2)18-24(34)6)32-14-10-28(40-32)26-8-12-30(35)38-26;/h7-18H,1-6H3;/q-2;+2/b27-25-,28-26-,35-29+,35-30+,36-31+,36-32+;
InChIKeyLKZRDWIUSPJKEL-WJYAANHPSA-N
MW577.36 g/mol
LogP3.80
Rot. Bonds2

About 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)

6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) (PubChem CID 171366319) has the molecular formula C36H30N4Ni and a molecular weight of 577.36 g/mol. Its IUPAC name is 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+).

Molecular Properties

Compound Name6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)
PubChem CID171366319
Molecular FormulaC36H30N4Ni
Molecular Weight577.36 g/mol
Exact Mass576.18
IUPAC Name6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)
SMILESCc1cc(C)c(/C2=c3\cc/c([n-]3)=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([n-]3)=C3\C=CC2=N3)c(C)c1.[Ni+2]
InChIInChI=1S/C36H30N4.Ni/c1-19-15-21(3)33(22(4)16-19)35-29-11-7-25(37-29)27-9-13-31(39-27)36(34-23(5)17-20(2)18-24(34)6)32-14-10-28(40-32)26-8-12-30(35)38-26;/h7-18H,1-6H3;/q-2;+2/b27-25-,28-26-,35-29+,35-30+,36-31+,36-32+;
InChIKeyLKZRDWIUSPJKEL-WJYAANHPSA-N
XLogP3.80
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)?
The IUPAC name of 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) (CID 171366319) is 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+).
What is the SMILES notation for 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)?
The canonical SMILES for 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) is Cc1cc(C)c(/C2=c3\cc/c([n-]3)=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([n-]3)=C3\C=CC2=N3)c(C)c1.[Ni+2].
What is the InChIKey of 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)?
The InChIKey is LKZRDWIUSPJKEL-WJYAANHPSA-N. The full InChI is InChI=1S/C36H30N4.Ni/c1-19-15-21(3)33(22(4)16-19)35-29-11-7-25(37-29)27-9-13-31(39-27)36(34-23(5)17-20(2)18-24(34)6)32-14-10-28(40-32)26-8-12-30(35)38-26;/h7-18H,1-6H3;/q-2;+2/b27-25-,28-26-,35-29+,35-30+,36-31+,36-32+;.
What are the key properties of 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+)?
6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) has a molecular weight of 577.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis(2,4,6-trimethylphenyl)-19,21-diaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7(21),8,10,12,14,16(19),17-decaene;nickel(2+) is sourced from PubChem (CID 171366319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).