2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine

C53H56N2O — CID 118155098

IUPAC2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc(C3(c4cccc(-c5c([2H])c([2H])c6c(c5[2H])C(C)(C)C(C)(C)C6(C)C)n4)c4ccccc4Oc4ccccc43)n1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H56N2O/c1-47(2)35-29-27-33(31-39(35)49(5,6)51(47,9)10)41-21-17-25-45(54-41)53(37-19-13-15-23-43(37)56-44-24-16-14-20-38(44)53)46-26-18-22-42(55-46)34-28-30-36-40(32-34)50(7,8)52(11,12)48(36,3)4/h13-32H,1-12H3/i27D,28D,29D,30D,31D,32D
InChIKeyHSURJRYCYUHDEU-UFFMQDAUSA-N
MW743.08 g/mol
LogP13.49
Rot. Bonds4

About 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine

2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine (PubChem CID 118155098) has the molecular formula C53H56N2O and a molecular weight of 743.08 g/mol. Its IUPAC name is 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine.

Molecular Properties

Compound Name2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine
PubChem CID118155098
Molecular FormulaC53H56N2O
Molecular Weight743.08 g/mol
Exact Mass742.48
IUPAC Name2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc(C3(c4cccc(-c5c([2H])c([2H])c6c(c5[2H])C(C)(C)C(C)(C)C6(C)C)n4)c4ccccc4Oc4ccccc43)n1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H56N2O/c1-47(2)35-29-27-33(31-39(35)49(5,6)51(47,9)10)41-21-17-25-45(54-41)53(37-19-13-15-23-43(37)56-44-24-16-14-20-38(44)53)46-26-18-22-42(55-46)34-28-30-36-40(32-34)50(7,8)52(11,12)48(36,3)4/h13-32H,1-12H3/i27D,28D,29D,30D,31D,32D
InChIKeyHSURJRYCYUHDEU-UFFMQDAUSA-N
XLogP13.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.08
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine?
The IUPAC name of 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine (CID 118155098) is 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine.
What is the SMILES notation for 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine?
The canonical SMILES for 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(C3(c4cccc(-c5c([2H])c([2H])c6c(c5[2H])C(C)(C)C(C)(C)C6(C)C)n4)c4ccccc4Oc4ccccc43)n1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine?
The InChIKey is HSURJRYCYUHDEU-UFFMQDAUSA-N. The full InChI is InChI=1S/C53H56N2O/c1-47(2)35-29-27-33(31-39(35)49(5,6)51(47,9)10)41-21-17-25-45(54-41)53(37-19-13-15-23-43(37)56-44-24-16-14-20-38(44)53)46-26-18-22-42(55-46)34-28-30-36-40(32-34)50(7,8)52(11,12)48(36,3)4/h13-32H,1-12H3/i27D,28D,29D,30D,31D,32D.
What are the key properties of 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine?
2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine has a molecular weight of 743.08 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-6-[9-[6-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]xanthen-9-yl]pyridine is sourced from PubChem (CID 118155098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).