3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole

C56H35N7 — CID 146654347

IUPAC3,6-di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
SMILESC1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1C1=NC(=CC(=N1)C1=CC=CC=N1)C1=CC=CC=N1
InChIInChI=1S/C56H35N7/c1-6-22-49-38(15-1)39-16-2-7-23-50(39)61(49)36-27-29-54-43(33-36)44-34-37(62-51-24-8-3-17-40(51)41-18-4-9-25-52(41)62)28-30-55(44)63(54)53-26-10-5-19-42(53)56-59-47(45-20-11-13-31-57-45)35-48(60-56)46-21-12-14-32-58-46/h1-35H
InChIKeyLXTJVKZPFGJXBW-UHFFFAOYSA-N
MW805.90 g/mol
LogP12.30
Rot. Bonds6

About 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole

3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 146654347) has the molecular formula C56H35N7 and a molecular weight of 805.90 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
PubChem CID146654347
Molecular FormulaC56H35N7
Molecular Weight805.90 g/mol
Exact Mass805.30
IUPAC Name3,6-di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole
SMILESC1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1C1=NC(=CC(=N1)C1=CC=CC=N1)C1=CC=CC=N1
InChIInChI=1S/C56H35N7/c1-6-22-49-38(15-1)39-16-2-7-23-50(39)61(49)36-27-29-54-43(33-36)44-34-37(62-51-24-8-3-17-40(51)41-18-4-9-25-52(41)62)28-30-55(44)63(54)53-26-10-5-19-42(53)56-59-47(45-20-11-13-31-57-45)35-48(60-56)46-21-12-14-32-58-46/h1-35H
InChIKeyLXTJVKZPFGJXBW-UHFFFAOYSA-N
XLogP12.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity1400

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole (CID 146654347) is 3,6-di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole is C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1C1=NC(=CC(=N1)C1=CC=CC=N1)C1=CC=CC=N1.
What is the InChIKey of 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is LXTJVKZPFGJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N7/c1-6-22-49-38(15-1)39-16-2-7-23-50(39)61(49)36-27-29-54-43(33-36)44-34-37(62-51-24-8-3-17-40(51)41-18-4-9-25-52(41)62)28-30-55(44)63(54)53-26-10-5-19-42(53)56-59-47(45-20-11-13-31-57-45)35-48(60-56)46-21-12-14-32-58-46/h1-35H.
What are the key properties of 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole?
3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 805.90 g/mol, XLogP of 12.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-Di(carbazol-9-yl)-9-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 146654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).