3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C58H32F2N4O2 — CID 121276726

IUPAC3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc2oc3ccc(-c4cc(-c5ccc6oc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1
InChIInChI=1S/C58H32F2N4O2/c59-37-18-24-56-46(30-37)44-28-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(29-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-5-11-41(51)43-27-34(15-21-53(43)64)33-14-20-52-42(26-33)40-10-4-6-12-50(40)63(52)39-8-2-1-3-9-39/h1-32H
InChIKeyBBWSTJXHSNISQZ-UHFFFAOYSA-N
MW854.92 g/mol
LogP15.75
Rot. Bonds5

About 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 121276726) has the molecular formula C58H32F2N4O2 and a molecular weight of 854.92 g/mol. Its IUPAC name is 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID121276726
Molecular FormulaC58H32F2N4O2
Molecular Weight854.92 g/mol
Exact Mass854.25
IUPAC Name3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc2oc3ccc(-c4cc(-c5ccc6oc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1
InChIInChI=1S/C58H32F2N4O2/c59-37-18-24-56-46(30-37)44-28-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(29-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-5-11-41(51)43-27-34(15-21-53(43)64)33-14-20-52-42(26-33)40-10-4-6-12-50(40)63(52)39-8-2-1-3-9-39/h1-32H
InChIKeyBBWSTJXHSNISQZ-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(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 121276726) is 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is Fc1ccc2oc3ccc(-c4cc(-c5ccc6oc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is BBWSTJXHSNISQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32F2N4O2/c59-37-18-24-56-46(30-37)44-28-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(29-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-5-11-41(51)43-27-34(15-21-53(43)64)33-14-20-52-42(26-33)40-10-4-6-12-50(40)63(52)39-8-2-1-3-9-39/h1-32H.
What are the key properties of 3-[9-[4,6-bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(8-fluorodibenzofuran-2-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(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).