7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine

C36H27N3O — CID 164825662

IUPAC7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine
SMILESCC(C)(C)c1cncc2nc(-c3cccc4c3oc3c4ccc4ccc5ccccc5c43)n(-c3ccccc3)c12
InChIInChI=1S/C36H27N3O/c1-36(2,3)29-20-37-21-30-32(29)39(24-11-5-4-6-12-24)35(38-30)28-15-9-14-26-27-19-18-23-17-16-22-10-7-8-13-25(22)31(23)34(27)40-33(26)28/h4-21H,1-3H3
InChIKeyISHSRHFVSHBMCN-UHFFFAOYSA-N
MW517.63 g/mol
LogP9.59
Rot. Bonds2

About 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine

7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine (PubChem CID 164825662) has the molecular formula C36H27N3O and a molecular weight of 517.63 g/mol. Its IUPAC name is 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine
PubChem CID164825662
Molecular FormulaC36H27N3O
Molecular Weight517.63 g/mol
Exact Mass517.22
IUPAC Name7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine
SMILESCC(C)(C)c1cncc2nc(-c3cccc4c3oc3c4ccc4ccc5ccccc5c43)n(-c3ccccc3)c12
InChIInChI=1S/C36H27N3O/c1-36(2,3)29-20-37-21-30-32(29)39(24-11-5-4-6-12-24)35(38-30)28-15-9-14-26-27-19-18-23-17-16-22-10-7-8-13-25(22)31(23)34(27)40-33(26)28/h4-21H,1-3H3
InChIKeyISHSRHFVSHBMCN-UHFFFAOYSA-N
XLogP9.59
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphtho[1,2-b][1]benzofuran-10-yl-1-phenylimidazo[4,5-c]pyridine
CID 164824950
7-tert-butyl-2-dibenzofuran-4-yl-3-phenylimidazo[4,5-c]pyridine
CID 164827202
4,6-dimethyl-2-naphtho[1,2-b][1]benzofuran-10-yl-3-phenylimidazo[4,5-c]pyridine
CID 164824756
trimethyl-[6-(7-methyl-1-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]silane
CID 164826478
7-methyl-2-(1-methyldibenzofuran-4-yl)-1-phenylimidazo[4,5-c]pyridine
CID 164826577
4-tert-butyl-3-(4-phenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
CID 164826545
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
2-naphtho[1,2-b][1]benzofuran-10-yl-3-phenylimidazo[4,5-c]isoquinoline
CID 164825395
6-tert-butyl-2-dibenzofuran-4-yl-1-phenylimidazo[4,5-b]pyridine
CID 164826557
9-[4-(7-tert-butyl-1-phenylbenzimidazol-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
CID 67819109
[6-(6-tert-butyl-3-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]-trimethylsilane
CID 164826811
[6-(6-tert-butyl-1-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]-trimethylsilane
CID 164825170

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine?
The IUPAC name of 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine (CID 164825662) is 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine.
What is the SMILES notation for 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine?
The canonical SMILES for 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine is CC(C)(C)c1cncc2nc(-c3cccc4c3oc3c4ccc4ccc5ccccc5c43)n(-c3ccccc3)c12.
What is the InChIKey of 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine?
The InChIKey is ISHSRHFVSHBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O/c1-36(2,3)29-20-37-21-30-32(29)39(24-11-5-4-6-12-24)35(38-30)28-15-9-14-26-27-19-18-23-17-16-22-10-7-8-13-25(22)31(23)34(27)40-33(26)28/h4-21H,1-3H3.
What are the key properties of 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine?
7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine has a molecular weight of 517.63 g/mol, XLogP of 9.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-1-phenylimidazo[4,5-c]pyridine is sourced from PubChem (CID 164825662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).