zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one

C43H26N4O2Zn — CID 140785452

IUPACzinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
SMILESO=C1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C43H27N4O2.Zn/c48-43-41-39(29-17-9-3-10-18-29)35-25-23-33(45-35)37(27-13-5-1-6-14-27)31-21-22-32(44-31)38(28-15-7-2-8-16-28)34-24-26-36(46-34)40(42(47-41)49-43)30-19-11-4-12-20-30;/h1-26H,(H-,44,45,46,47,48);/q-1;+2/p-1
InChIKeyXOUGEYPZQPDRHC-UHFFFAOYSA-M
MW696.10 g/mol
LogP9.63
Rot. Bonds4

About zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one

zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one (PubChem CID 140785452) has the molecular formula C43H26N4O2Zn and a molecular weight of 696.10 g/mol. Its IUPAC name is zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one.

Molecular Properties

Compound Namezinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
PubChem CID140785452
Molecular FormulaC43H26N4O2Zn
Molecular Weight696.10 g/mol
Exact Mass694.13
IUPAC Namezinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
SMILESO=C1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C43H27N4O2.Zn/c48-43-41-39(29-17-9-3-10-18-29)35-25-23-33(45-35)37(27-13-5-1-6-14-27)31-21-22-32(44-31)38(28-15-7-2-8-16-28)34-24-26-36(46-34)40(42(47-41)49-43)30-19-11-4-12-20-30;/h1-26H,(H-,44,45,46,47,48);/q-1;+2/p-1
InChIKeyXOUGEYPZQPDRHC-UHFFFAOYSA-M
XLogP9.63
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.10
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one with MolForge

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Related Compounds

dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 10032590
dizinc;5-[10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diide
CID 22835652
nickel(3+);bis(pyridine);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 165365898

Frequently Asked Questions

What is the IUPAC name of zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The IUPAC name of zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one (CID 140785452) is zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one.
What is the SMILES notation for zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The canonical SMILES for zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one is O=C1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2].
What is the InChIKey of zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The InChIKey is XOUGEYPZQPDRHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H27N4O2.Zn/c48-43-41-39(29-17-9-3-10-18-29)35-25-23-33(45-35)37(27-13-5-1-6-14-27)31-21-22-32(44-31)38(28-15-7-2-8-16-28)34-24-26-36(46-34)40(42(47-41)49-43)30-19-11-4-12-20-30;/h1-26H,(H-,44,45,46,47,48);/q-1;+2/p-1.
What are the key properties of zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one has a molecular weight of 696.10 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,7,12,17-tetraphenyl-4-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one is sourced from PubChem (CID 140785452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).