2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine

C53H52N2O — CID 90076871

IUPAC2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C53H52N2O/c1-51(2,3)37-19-23-47-43(29-37)53(44-30-38(52(4,5)6)20-24-48(44)56-47,49-11-7-9-45(54-49)35-17-21-39-31-13-15-33(25-31)41(39)27-35)50-12-8-10-46(55-50)36-18-22-40-32-14-16-34(26-32)42(40)28-36/h7-12,17-24,27-34H,13-16,25-26H2,1-6H3
InChIKeyYOZICGLMPHWVRV-UHFFFAOYSA-N
MW733.01 g/mol
LogP13.62
Rot. Bonds4

About 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine

2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine (PubChem CID 90076871) has the molecular formula C53H52N2O and a molecular weight of 733.01 g/mol. Its IUPAC name is 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine.

Molecular Properties

Compound Name2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine
PubChem CID90076871
Molecular FormulaC53H52N2O
Molecular Weight733.01 g/mol
Exact Mass732.41
IUPAC Name2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C53H52N2O/c1-51(2,3)37-19-23-47-43(29-37)53(44-30-38(52(4,5)6)20-24-48(44)56-47,49-11-7-9-45(54-49)35-17-21-39-31-13-15-33(25-31)41(39)27-35)50-12-8-10-46(55-50)36-18-22-40-32-14-16-34(26-32)42(40)28-36/h7-12,17-24,27-34H,13-16,25-26H2,1-6H3
InChIKeyYOZICGLMPHWVRV-UHFFFAOYSA-N
XLogP13.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.01
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine?
The IUPAC name of 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine (CID 90076871) is 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine.
What is the SMILES notation for 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine?
The canonical SMILES for 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine is CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)(c1cccc(-c3ccc4c(c3)C3CCC4C3)n1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine?
The InChIKey is YOZICGLMPHWVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2O/c1-51(2,3)37-19-23-47-43(29-37)53(44-30-38(52(4,5)6)20-24-48(44)56-47,49-11-7-9-45(54-49)35-17-21-39-31-13-15-33(25-31)41(39)27-35)50-12-8-10-46(55-50)36-18-22-40-32-14-16-34(26-32)42(40)28-36/h7-12,17-24,27-34H,13-16,25-26H2,1-6H3.
What are the key properties of 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine?
2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine has a molecular weight of 733.01 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-ditert-butyl-9-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-2-pyridinyl]xanthen-9-yl]-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine is sourced from PubChem (CID 90076871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).