1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol

C58H43N3O2 — CID 171052708

IUPAC1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol
SMILESCC(Cc1cccc(-c2cc(CC(O)(c3ccc(-c4ccccc4)cc3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)n1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C58H43N3O2/c1-57(44-18-6-3-7-19-44,54-23-10-12-31-59-54)38-46-20-14-22-52(61-46)51-34-39(33-50-49-35-43-26-25-42-17-8-9-21-47(42)48(43)36-53(49)63-56(50)51)37-58(62,55-24-11-13-32-60-55)45-29-27-41(28-30-45)40-15-4-2-5-16-40/h2-36,62H,37-38H2,1H3
InChIKeyLARYNVSUPGZOET-UHFFFAOYSA-N
MW814.00 g/mol
LogP13.44
Rot. Bonds10

About 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol

1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol (PubChem CID 171052708) has the molecular formula C58H43N3O2 and a molecular weight of 814.00 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol.

Molecular Properties

Compound Name1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol
PubChem CID171052708
Molecular FormulaC58H43N3O2
Molecular Weight814.00 g/mol
Exact Mass813.34
IUPAC Name1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol
SMILESCC(Cc1cccc(-c2cc(CC(O)(c3ccc(-c4ccccc4)cc3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)n1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C58H43N3O2/c1-57(44-18-6-3-7-19-44,54-23-10-12-31-59-54)38-46-20-14-22-52(61-46)51-34-39(33-50-49-35-43-26-25-42-17-8-9-21-47(42)48(43)36-53(49)63-56(50)51)37-58(62,55-24-11-13-32-60-55)45-29-27-41(28-30-45)40-15-4-2-5-16-40/h2-36,62H,37-38H2,1H3
InChIKeyLARYNVSUPGZOET-UHFFFAOYSA-N
XLogP13.44
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol with MolForge

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Related Compounds

1-(4-phenylphenyl)-2-[4-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]dibenzofuran-2-yl]-1-pyridin-2-ylethanol
CID 171052701
4-(2,2-dimethylpropyl)-2-[6-[1-[3-(4-phenylphenyl)phenyl]-1-pyridin-2-ylethyl]-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-8-yl]-6-(1-phenyl-1-pyridin-2-ylethyl)pyridine
CID 162495557
2-(3-phenyl-3-pyridin-2-ylbutyl)-6-[8-(3-phenyl-3-pyridin-2-ylbutyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridine
CID 162495577
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-(3-phenyl-3-pyridin-2-ylbutyl)-6-[3-(3-phenyl-3-pyridin-2-ylbutyl)phenyl]pyridine
CID 162495590
2-(1-phenyl-2-pyridin-2-ylpropan-2-yl)-6-[3-(1-phenyl-2-pyridin-2-ylpropan-2-yl)phenyl]pyridine
CID 162495630
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-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-[3-(2,8-diphenyldibenzofuran-4-yl)phenyl]pyridine
CID 153423338
4-(2,2-dimethylpropyl)-2-(5-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-7-yl)pyridine
CID 164846155
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772060
6-(4-tert-butylphenyl)-3-phenyl-[1]benzofuro[3,2-c]pyridine
CID 154728765
2-[7-(4-methylphenyl)dibenzofuran-4-yl]-4-(3-phenylpentan-3-yl)pyridine
CID 162708104

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol?
The IUPAC name of 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol (CID 171052708) is 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol.
What is the SMILES notation for 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol?
The canonical SMILES for 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol is CC(Cc1cccc(-c2cc(CC(O)(c3ccc(-c4ccccc4)cc3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)n1)(c1ccccc1)c1ccccn1.
What is the InChIKey of 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol?
The InChIKey is LARYNVSUPGZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N3O2/c1-57(44-18-6-3-7-19-44,54-23-10-12-31-59-54)38-46-20-14-22-52(61-46)51-34-39(33-50-49-35-43-26-25-42-17-8-9-21-47(42)48(43)36-53(49)63-56(50)51)37-58(62,55-24-11-13-32-60-55)45-29-27-41(28-30-45)40-15-4-2-5-16-40/h2-36,62H,37-38H2,1H3.
What are the key properties of 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol?
1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol has a molecular weight of 814.00 g/mol, XLogP of 13.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-2-[8-[6-(2-phenyl-2-pyridin-2-ylpropyl)-2-pyridinyl]-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-6-yl]-1-pyridin-2-ylethanol is sourced from PubChem (CID 171052708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).