(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)

C39H46N4Ni — CID 134908626

IUPAC(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)
SMILESC/C=C1\c2cc3[n-]c(cc4nc(cc5[n-]c(c6c(n2)C1(CC)CC=C6)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C39H46N4.Ni/c1-9-23-24(10-2)33-21-35-27(13-5)28(14-6)37(42-35)29-18-17-19-39(16-8)30(15-7)36(43-38(29)39)22-34-26(12-4)25(11-3)32(41-34)20-31(23)40-33;/h15,17-18,20-22H,9-14,16,19H2,1-8H3;/q-2;+2/b30-15+,31-20-,32-20-,33-21-,34-22-,35-21-,36-22-,37-29-;
InChIKeyJJWAEQIJXSTSHT-HVRREULCSA-N
MW629.52 g/mol
LogP9.72
Rot. Bonds7

About (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)

(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) (PubChem CID 134908626) has the molecular formula C39H46N4Ni and a molecular weight of 629.52 g/mol. Its IUPAC name is (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+).

Molecular Properties

Compound Name(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)
PubChem CID134908626
Molecular FormulaC39H46N4Ni
Molecular Weight629.52 g/mol
Exact Mass628.31
IUPAC Name(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)
SMILESC/C=C1\c2cc3[n-]c(cc4nc(cc5[n-]c(c6c(n2)C1(CC)CC=C6)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C39H46N4.Ni/c1-9-23-24(10-2)33-21-35-27(13-5)28(14-6)37(42-35)29-18-17-19-39(16-8)30(15-7)36(43-38(29)39)22-34-26(12-4)25(11-3)32(41-34)20-31(23)40-33;/h15,17-18,20-22H,9-14,16,19H2,1-8H3;/q-2;+2/b30-15+,31-20-,32-20-,33-21-,34-22-,35-21-,36-22-,37-29-;
InChIKeyJJWAEQIJXSTSHT-HVRREULCSA-N
XLogP9.72
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.52
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)?
The IUPAC name of (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) (CID 134908626) is (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+).
What is the SMILES notation for (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)?
The canonical SMILES for (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) is C/C=C1\c2cc3[n-]c(cc4nc(cc5[n-]c(c6c(n2)C1(CC)CC=C6)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2].
What is the InChIKey of (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)?
The InChIKey is JJWAEQIJXSTSHT-HVRREULCSA-N. The full InChI is InChI=1S/C39H46N4.Ni/c1-9-23-24(10-2)33-21-35-27(13-5)28(14-6)37(42-35)29-18-17-19-39(16-8)30(15-7)36(43-38(29)39)22-34-26(12-4)25(11-3)32(41-34)20-31(23)40-33;/h15,17-18,20-22H,9-14,16,19H2,1-8H3;/q-2;+2/b30-15+,31-20-,32-20-,33-21-,34-22-,35-21-,36-22-,37-29-;.
What are the key properties of (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)?
(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) has a molecular weight of 629.52 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+) is sourced from PubChem (CID 134908626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).