bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc

C58H34N2O4Zn — CID 153291339

IUPACbis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc
SMILESOc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.Oc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.[Zn]
InChIInChI=1S/2C29H17NO2.Zn/c2*31-26-13-12-21-24-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23(22)16-27(24)32-29(21)28(26)25-11-5-6-14-30-25;/h2*1-16,31H;
InChIKeySEKSGJMSXJBVCW-UHFFFAOYSA-N
MW888.31 g/mol
LogP15.62
Rot. Bonds2

About bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc

bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc (PubChem CID 153291339) has the molecular formula C58H34N2O4Zn and a molecular weight of 888.31 g/mol. Its IUPAC name is bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc.

Molecular Properties

Compound Namebis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc
PubChem CID153291339
Molecular FormulaC58H34N2O4Zn
Molecular Weight888.31 g/mol
Exact Mass886.18
IUPAC Namebis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc
SMILESOc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.Oc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.[Zn]
InChIInChI=1S/2C29H17NO2.Zn/c2*31-26-13-12-21-24-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23(22)16-27(24)32-29(21)28(26)25-11-5-6-14-30-25;/h2*1-16,31H;
InChIKeySEKSGJMSXJBVCW-UHFFFAOYSA-N
XLogP15.62
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.31
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc with MolForge

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Related Compounds

7-pyridin-2-yl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-ol
CID 153291342
2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
6-methyl-3-pyridin-2-yl-1-benzofuran-2-ol
CID 137248609
2-(19-pyridin-2-yl-8,20-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaen-7-yl)pyridine
CID 58411500
10-pyridin-2-ylphenanthren-9-ol
CID 135973428
23-oxa-3-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 177294255
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)pyridine
CID 176787817
2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 170112879
4-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 147189699
2-dibenzofuran-4-ylpyridine
CID 59500175
2-(1,2-dimethyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829551
21-tert-butyl-20-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146820800

Frequently Asked Questions

What is the IUPAC name of bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc?
The IUPAC name of bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc (CID 153291339) is bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc.
What is the SMILES notation for bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc?
The canonical SMILES for bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc is Oc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.Oc1ccc2c(oc3cc4c5ccccc5c5ccccc5c4cc32)c1-c1ccccn1.[Zn].
What is the InChIKey of bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc?
The InChIKey is SEKSGJMSXJBVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H17NO2.Zn/c2*31-26-13-12-21-24-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23(22)16-27(24)32-29(21)28(26)25-11-5-6-14-30-25;/h2*1-16,31H;.
What are the key properties of bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc?
bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc has a molecular weight of 888.31 g/mol, XLogP of 15.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(21-pyridin-2-yl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-ol);zinc is sourced from PubChem (CID 153291339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).