zinc 5-methoxy-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-decaene

C44H30N4O2Zn — CID 62707161

IUPACzinc 5-methoxy-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-decaene
SMILESCOC1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C44H30N4O2.Zn/c1-49-44-42-40(30-18-10-4-11-19-30)36-26-24-34(46-36)38(28-14-6-2-7-15-28)32-22-23-33(45-32)39(29-16-8-3-9-17-29)35-25-27-37(47-35)41(43(48-42)50-44)31-20-12-5-13-21-31;/h2-27,44H,1H3;/q-2;+2/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40-,43-41+;
InChIKeyQOBVLFQGQVDURA-USEAPTHLSA-N
MW712.14 g/mol
LogP10.13
Rot. Bonds5

About zinc 5-methoxy-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-decaene

zinc 5-methoxy-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-decaene (PubChem CID 62707161) has the molecular formula C44H30N4O2Zn and a molecular weight of 712.14 g/mol. Its IUPAC name is zinc 5-methoxy-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-decaene.

Molecular Properties

Compound Namezinc 5-methoxy-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-decaene
PubChem CID62707161
Molecular FormulaC44H30N4O2Zn
Molecular Weight712.14 g/mol
Exact Mass710.17
IUPAC Namezinc 5-methoxy-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-decaene
SMILESCOC1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C44H30N4O2.Zn/c1-49-44-42-40(30-18-10-4-11-19-30)36-26-24-34(46-36)38(28-14-6-2-7-15-28)32-22-23-33(45-32)39(29-16-8-3-9-17-29)35-25-27-37(47-35)41(43(48-42)50-44)31-20-12-5-13-21-31;/h2-27,44H,1H3;/q-2;+2/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40-,43-41+;
InChIKeyQOBVLFQGQVDURA-USEAPTHLSA-N
XLogP10.13
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.14
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze zinc 5-methoxy-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-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 5-methoxy-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-decaene?
The IUPAC name of zinc 5-methoxy-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-decaene (CID 62707161) is zinc 5-methoxy-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-decaene.
What is the SMILES notation for zinc 5-methoxy-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-decaene?
The canonical SMILES for zinc 5-methoxy-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-decaene is COC1Oc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2].
What is the InChIKey of zinc 5-methoxy-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-decaene?
The InChIKey is QOBVLFQGQVDURA-USEAPTHLSA-N. The full InChI is InChI=1S/C44H30N4O2.Zn/c1-49-44-42-40(30-18-10-4-11-19-30)36-26-24-34(46-36)38(28-14-6-2-7-15-28)32-22-23-33(45-32)39(29-16-8-3-9-17-29)35-25-27-37(47-35)41(43(48-42)50-44)31-20-12-5-13-21-31;/h2-27,44H,1H3;/q-2;+2/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40-,43-41+;.
What are the key properties of zinc 5-methoxy-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-decaene?
zinc 5-methoxy-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-decaene has a molecular weight of 712.14 g/mol, XLogP of 10.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-methoxy-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-decaene is sourced from PubChem (CID 62707161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).