nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene

C41H36N4Ni — CID 10817925

IUPACnickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5C)C(C)=C4CC)c1c2ccccc2c2ccccc2c31.[Ni+2]
InChIInChI=1S/C41H36N4.Ni/c1-7-25-22(4)32-18-33-23(5)27(9-3)37(43-33)21-39-41-31-17-13-11-15-29(31)28-14-10-12-16-30(28)40(41)38(45-39)19-34-24(6)26(8-2)36(44-34)20-35(25)42-32;/h10-21H,7-9H2,1-6H3;/q-2;+2/b32-18-,33-18-,34-19-,35-20-,36-20-,37-21-,38-19-,39-21-;
InChIKeyNNJIXLKVZJHEHR-WSTHYTHKSA-N
MW643.46 g/mol
LogP10.58
Rot. Bonds3

About nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene

nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene (PubChem CID 10817925) has the molecular formula C41H36N4Ni and a molecular weight of 643.46 g/mol. Its IUPAC name is nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene.

Molecular Properties

Compound Namenickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
PubChem CID10817925
Molecular FormulaC41H36N4Ni
Molecular Weight643.46 g/mol
Exact Mass642.23
IUPAC Namenickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5C)C(C)=C4CC)c1c2ccccc2c2ccccc2c31.[Ni+2]
InChIInChI=1S/C41H36N4.Ni/c1-7-25-22(4)32-18-33-23(5)27(9-3)37(43-33)21-39-41-31-17-13-11-15-29(31)28-14-10-12-16-30(28)40(41)38(45-39)19-34-24(6)26(8-2)36(44-34)20-35(25)42-32;/h10-21H,7-9H2,1-6H3;/q-2;+2/b32-18-,33-18-,34-19-,35-20-,36-20-,37-21-,38-19-,39-21-;
InChIKeyNNJIXLKVZJHEHR-WSTHYTHKSA-N
XLogP10.58
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.46
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene?
The IUPAC name of nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene (CID 10817925) is nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene.
What is the SMILES notation for nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene?
The canonical SMILES for nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5C)C(C)=C4CC)c1c2ccccc2c2ccccc2c31.[Ni+2].
What is the InChIKey of nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene?
The InChIKey is NNJIXLKVZJHEHR-WSTHYTHKSA-N. The full InChI is InChI=1S/C41H36N4.Ni/c1-7-25-22(4)32-18-33-23(5)27(9-3)37(43-33)21-39-41-31-17-13-11-15-29(31)28-14-10-12-16-30(28)40(41)38(45-39)19-34-24(6)26(8-2)36(44-34)20-35(25)42-32;/h10-21H,7-9H2,1-6H3;/q-2;+2/b32-18-,33-18-,34-19-,35-20-,36-20-,37-21-,38-19-,39-21-;.
What are the key properties of nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene?
nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene has a molecular weight of 643.46 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene is sourced from PubChem (CID 10817925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).