3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C58H32F2N4O2 — CID 121276747

IUPAC3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1cccc2c1oc1c(-c3cc(-c4cccc5c4oc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12
InChIInChI=1S/C58H32F2N4O2/c59-46-22-10-18-40-38-16-8-20-42(54(38)65-56(40)46)48-32-49(43-21-9-17-39-41-19-11-23-47(60)57(41)66-55(39)43)62-58(61-48)64-51-25-7-5-15-37(51)45-31-34(27-29-53(45)64)33-26-28-52-44(30-33)36-14-4-6-24-50(36)63(52)35-12-2-1-3-13-35/h1-32H
InChIKeyBXLHZVWMWJXIJG-UHFFFAOYSA-N
MW854.92 g/mol
LogP15.75
Rot. Bonds5

About 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 121276747) has the molecular formula C58H32F2N4O2 and a molecular weight of 854.92 g/mol. Its IUPAC name is 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID121276747
Molecular FormulaC58H32F2N4O2
Molecular Weight854.92 g/mol
Exact Mass854.25
IUPAC Name3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1cccc2c1oc1c(-c3cc(-c4cccc5c4oc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12
InChIInChI=1S/C58H32F2N4O2/c59-46-22-10-18-40-38-16-8-20-42(54(38)65-56(40)46)48-32-49(43-21-9-17-39-41-19-11-23-47(60)57(41)66-55(39)43)62-58(61-48)64-51-25-7-5-15-37(51)45-31-34(27-29-53(45)64)33-26-28-52-44(30-33)36-14-4-6-24-50(36)63(52)35-12-2-1-3-13-35/h1-32H
InChIKeyBXLHZVWMWJXIJG-UHFFFAOYSA-N
XLogP15.75
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.92
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 121276747) is 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is Fc1cccc2c1oc1c(-c3cc(-c4cccc5c4oc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12.
What is the InChIKey of 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is BXLHZVWMWJXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32F2N4O2/c59-46-22-10-18-40-38-16-8-20-42(54(38)65-56(40)46)48-32-49(43-21-9-17-39-41-19-11-23-47(60)57(41)66-55(39)43)62-58(61-48)64-51-25-7-5-15-37(51)45-31-34(27-29-53(45)64)33-26-28-52-44(30-33)36-14-4-6-24-50(36)63(52)35-12-2-1-3-13-35/h1-32H.
What are the key properties of 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 854.92 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(6-fluorodibenzofuran-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).