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

C68H55N3O — CID 162495557

IUPAC4-(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
SMILESCC(C)(C)Cc1cc(-c2cc(C(C)(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)nc(C(C)(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C68H55N3O/c1-66(2,3)44-45-37-60(71-64(38-45)68(5,52-23-10-7-11-24-52)63-28-15-17-36-70-63)59-42-54(41-58-57-40-51-34-33-49-21-12-13-26-55(49)56(51)43-61(57)72-65(58)59)67(4,62-27-14-16-35-69-62)53-25-18-22-50(39-53)48-31-29-47(30-32-48)46-19-8-6-9-20-46/h6-43H,44H2,1-5H3
InChIKeyAZGIHTWEHWLZCL-UHFFFAOYSA-N
MW930.21 g/mol
LogP17.38
Rot. Bonds10

About 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

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 (PubChem CID 162495557) has the molecular formula C68H55N3O and a molecular weight of 930.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162495557
Molecular FormulaC68H55N3O
Molecular Weight930.21 g/mol
Exact Mass929.43
IUPAC Name4-(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
SMILESCC(C)(C)Cc1cc(-c2cc(C(C)(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)nc(C(C)(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C68H55N3O/c1-66(2,3)44-45-37-60(71-64(38-45)68(5,52-23-10-7-11-24-52)63-28-15-17-36-70-63)59-42-54(41-58-57-40-51-34-33-49-21-12-13-26-55(49)56(51)43-61(57)72-65(58)59)67(4,62-27-14-16-35-69-62)53-25-18-22-50(39-53)48-31-29-47(30-32-48)46-19-8-6-9-20-46/h6-43H,44H2,1-5H3
InChIKeyAZGIHTWEHWLZCL-UHFFFAOYSA-N
XLogP17.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.21
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140874084
7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 154622364
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
CID 170689472
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
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-(1,1-dinaphthalen-2-ylethyl)pyridine
CID 58756195
3-(2-tert-butyldibenzofuran-4-yl)-1-phenylbenzo[f]quinoline
CID 140916344
4-(2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-2-yl)pyridine
CID 166578236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1cc(-c2cc(C(C)(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3ccccn3)cc3c2oc2cc4c(ccc5ccccc54)cc23)nc(C(C)(c2ccccc2)c2ccccn2)c1.
What is the InChIKey of 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?
The InChIKey is AZGIHTWEHWLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N3O/c1-66(2,3)44-45-37-60(71-64(38-45)68(5,52-23-10-7-11-24-52)63-28-15-17-36-70-63)59-42-54(41-58-57-40-51-34-33-49-21-12-13-26-55(49)56(51)43-61(57)72-65(58)59)67(4,62-27-14-16-35-69-62)53-25-18-22-50(39-53)48-31-29-47(30-32-48)46-19-8-6-9-20-46/h6-43H,44H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 930.21 g/mol, XLogP of 17.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162495557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).