9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole

C58H36N6 — CID 171578404

IUPAC9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c(-n2c3ccccc3c3ccccc32)c1-c1nc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C58H36N6/c1-9-25-47-38(17-1)39-18-2-10-26-48(39)61(47)37-33-34-46(55(35-37)62-49-27-11-3-19-40(49)41-20-4-12-28-50(41)62)58-59-56(63-51-29-13-5-21-42(51)43-22-6-14-30-52(43)63)36-57(60-58)64-53-31-15-7-23-44(53)45-24-8-16-32-54(45)64/h1-36H/i33D,34D,35D
InChIKeyVGUVDEJSFMJUTL-VLIKABSBSA-N
MW819.99 g/mol
LogP14.53
Rot. Bonds5

About 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole

9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole (PubChem CID 171578404) has the molecular formula C58H36N6 and a molecular weight of 819.99 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole
PubChem CID171578404
Molecular FormulaC58H36N6
Molecular Weight819.99 g/mol
Exact Mass819.32
IUPAC Name9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c(-n2c3ccccc3c3ccccc32)c1-c1nc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C58H36N6/c1-9-25-47-38(17-1)39-18-2-10-26-48(39)61(47)37-33-34-46(55(35-37)62-49-27-11-3-19-40(49)41-20-4-12-28-50(41)62)58-59-56(63-51-29-13-5-21-42(51)43-22-6-14-30-52(43)63)36-57(60-58)64-53-31-15-7-23-44(53)45-24-8-16-32-54(45)64/h1-36H/i33D,34D,35D
InChIKeyVGUVDEJSFMJUTL-VLIKABSBSA-N
XLogP14.53
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.99
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578607
3-carbazol-9-yl-1,2,4,5,6,7,8-heptadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171578351
9-[6-carbazol-9-yl-2-[2-carbazol-9-yl-6-(4-carbazol-9-ylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 171578671
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171578517
2-[3-carbazol-9-yl-2-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]phenyl]-9-phenylcarbazole
CID 171578340
9-[3-deuterio-5-phenyl-2-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170658803
3-carbazol-9-yl-9-[6-carbazol-9-yl-4-(2-carbazol-9-ylphenyl)-2-pyridinyl]carbazole
CID 146626081
9-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)-5-deuteriopyrimidin-4-yl]carbazole;9-[4-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165042034
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164788520
(4-carbazol-9-ylphenyl)-[4-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]phenyl]-diphenylsilane
CID 174090365
9-[2-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]carbazole
CID 148501537
9-[2-(2-carbazol-9-yl-6-dibenzofuran-4-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrimidin-4-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578655

Frequently Asked Questions

What is the IUPAC name of 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole?
The IUPAC name of 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole (CID 171578404) is 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole?
The canonical SMILES for 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole is [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c(-n2c3ccccc3c3ccccc32)c1-c1nc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole?
The InChIKey is VGUVDEJSFMJUTL-VLIKABSBSA-N. The full InChI is InChI=1S/C58H36N6/c1-9-25-47-38(17-1)39-18-2-10-26-48(39)61(47)37-33-34-46(55(35-37)62-49-27-11-3-19-40(49)41-20-4-12-28-50(41)62)58-59-56(63-51-29-13-5-21-42(51)43-22-6-14-30-52(43)63)36-57(60-58)64-53-31-15-7-23-44(53)45-24-8-16-32-54(45)64/h1-36H/i33D,34D,35D.
What are the key properties of 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole?
9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole has a molecular weight of 819.99 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-carbazol-9-yl-2-[2,4-di(carbazol-9-yl)-3,5,6-trideuteriophenyl]pyrimidin-4-yl]carbazole is sourced from PubChem (CID 171578404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).