4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine

C38H38BrN3O — CID 102315201

IUPAC4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c1O2
InChIInChI=1S/C38H38BrN3O/c1-36(2,3)24-19-26(23-17-32(30-13-9-11-15-40-30)42-33(18-23)31-14-10-12-16-41-31)34-27(20-24)38(7,8)28-21-25(37(4,5)6)22-29(39)35(28)43-34/h9-22H,1-8H3
InChIKeyYWDLRHIVHDCBKJ-UHFFFAOYSA-N
MW632.65 g/mol
LogP10.66
Rot. Bonds3

About 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine

4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine (PubChem CID 102315201) has the molecular formula C38H38BrN3O and a molecular weight of 632.65 g/mol. Its IUPAC name is 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine
PubChem CID102315201
Molecular FormulaC38H38BrN3O
Molecular Weight632.65 g/mol
Exact Mass631.22
IUPAC Name4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c1O2
InChIInChI=1S/C38H38BrN3O/c1-36(2,3)24-19-26(23-17-32(30-13-9-11-15-40-30)42-33(18-23)31-14-10-12-16-41-31)34-27(20-24)38(7,8)28-21-25(37(4,5)6)22-29(39)35(28)43-34/h9-22H,1-8H3
InChIKeyYWDLRHIVHDCBKJ-UHFFFAOYSA-N
XLogP10.66
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine (CID 102315201) is 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine is CC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c1O2.
What is the InChIKey of 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine?
The InChIKey is YWDLRHIVHDCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrN3O/c1-36(2,3)24-19-26(23-17-32(30-13-9-11-15-40-30)42-33(18-23)31-14-10-12-16-41-31)34-27(20-24)38(7,8)28-21-25(37(4,5)6)22-29(39)35(28)43-34/h9-22H,1-8H3.
What are the key properties of 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine?
4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 632.65 g/mol, XLogP of 10.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102315201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).