2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine

C29H27NO — CID 167317425

IUPAC2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine
SMILESCC1(C)c2c(ccc3ccccc23)C(C)(C)C2c3cccc(-c4ccccn4)c3OC21
InChIInChI=1S/C29H27NO/c1-28(2)22-16-15-18-10-5-6-11-19(18)24(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)23-14-7-8-17-30-23/h5-17,25,27H,1-4H3
InChIKeyJIUWXPQGDZAXPP-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.02
Rot. Bonds1

About 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine

2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine (PubChem CID 167317425) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine.

Molecular Properties

Compound Name2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine
PubChem CID167317425
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine
SMILESCC1(C)c2c(ccc3ccccc23)C(C)(C)C2c3cccc(-c4ccccn4)c3OC21
InChIInChI=1S/C29H27NO/c1-28(2)22-16-15-18-10-5-6-11-19(18)24(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)23-14-7-8-17-30-23/h5-17,25,27H,1-4H3
InChIKeyJIUWXPQGDZAXPP-UHFFFAOYSA-N
XLogP7.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine?
The IUPAC name of 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine (CID 167317425) is 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine.
What is the SMILES notation for 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine?
The canonical SMILES for 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine is CC1(C)c2c(ccc3ccccc23)C(C)(C)C2c3cccc(-c4ccccn4)c3OC21.
What is the InChIKey of 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine?
The InChIKey is JIUWXPQGDZAXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-28(2)22-16-15-18-10-5-6-11-19(18)24(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)23-14-7-8-17-30-23/h5-17,25,27H,1-4H3.
What are the key properties of 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine?
2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine has a molecular weight of 405.54 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,12,12-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,14,16,18,20-octaen-8-yl)pyridine is sourced from PubChem (CID 167317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).