9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole

C50H32N6 — CID 58827947

IUPAC9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3cc4ncccn4c3)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cc3ncccn3c2)c1
InChIInChI=1S/C50H32N6/c1-5-15-45-41(11-1)42-12-2-6-16-46(42)55(45)39-25-33(23-35(27-39)37-29-49-51-19-9-21-53(49)31-37)34-24-36(38-30-50-52-20-10-22-54(50)32-38)28-40(26-34)56-47-17-7-3-13-43(47)44-14-4-8-18-48(44)56/h1-32H
InChIKeyHEIMZPFKJRNFEK-UHFFFAOYSA-N
MW716.85 g/mol
LogP12.18
Rot. Bonds5

About 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole

9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole (PubChem CID 58827947) has the molecular formula C50H32N6 and a molecular weight of 716.85 g/mol. Its IUPAC name is 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole
PubChem CID58827947
Molecular FormulaC50H32N6
Molecular Weight716.85 g/mol
Exact Mass716.27
IUPAC Name9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3cc4ncccn4c3)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cc3ncccn3c2)c1
InChIInChI=1S/C50H32N6/c1-5-15-45-41(11-1)42-12-2-6-16-46(42)55(45)39-25-33(23-35(27-39)37-29-49-51-19-9-21-53(49)31-37)34-24-36(38-30-50-52-20-10-22-54(50)32-38)28-40(26-34)56-47-17-7-3-13-43(47)44-14-4-8-18-48(44)56/h1-32H
InChIKeyHEIMZPFKJRNFEK-UHFFFAOYSA-N
XLogP12.18
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole?
The IUPAC name of 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole (CID 58827947) is 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole.
What is the SMILES notation for 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole?
The canonical SMILES for 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole is c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3cc4ncccn4c3)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cc3ncccn3c2)c1.
What is the InChIKey of 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole?
The InChIKey is HEIMZPFKJRNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6/c1-5-15-45-41(11-1)42-12-2-6-16-46(42)55(45)39-25-33(23-35(27-39)37-29-49-51-19-9-21-53(49)31-37)34-24-36(38-30-50-52-20-10-22-54(50)32-38)28-40(26-34)56-47-17-7-3-13-43(47)44-14-4-8-18-48(44)56/h1-32H.
What are the key properties of 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole?
9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole has a molecular weight of 716.85 g/mol, XLogP of 12.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole is sourced from PubChem (CID 58827947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).