3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C52H31FN4O — CID 121276734

IUPAC3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc2oc3ccc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1
InChIInChI=1S/C52H31FN4O/c53-36-22-26-51-43(30-36)42-29-35(21-25-50(42)58-51)45-31-44(32-11-3-1-4-12-32)54-52(55-45)57-47-18-10-8-16-39(47)41-28-34(20-24-49(41)57)33-19-23-48-40(27-33)38-15-7-9-17-46(38)56(48)37-13-5-2-6-14-37/h1-31H
InChIKeyDQVPJUCSXBEPKC-UHFFFAOYSA-N
MW746.85 g/mol
LogP13.71
Rot. Bonds5

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

3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 121276734) has the molecular formula C52H31FN4O and a molecular weight of 746.85 g/mol. Its IUPAC name is 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID121276734
Molecular FormulaC52H31FN4O
Molecular Weight746.85 g/mol
Exact Mass746.25
IUPAC Name3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc2oc3ccc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1
InChIInChI=1S/C52H31FN4O/c53-36-22-26-51-43(30-36)42-29-35(21-25-50(42)58-51)45-31-44(32-11-3-1-4-12-32)54-52(55-45)57-47-18-10-8-16-39(47)41-28-34(20-24-49(41)57)33-19-23-48-40(27-33)38-15-7-9-17-46(38)56(48)37-13-5-2-6-14-37/h1-31H
InChIKeyDQVPJUCSXBEPKC-UHFFFAOYSA-N
XLogP13.71
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 121276734) is 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is Fc1ccc2oc3ccc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is DQVPJUCSXBEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31FN4O/c53-36-22-26-51-43(30-36)42-29-35(21-25-50(42)58-51)45-31-44(32-11-3-1-4-12-32)54-52(55-45)57-47-18-10-8-16-39(47)41-28-34(20-24-49(41)57)33-19-23-48-40(27-33)38-15-7-9-17-46(38)56(48)37-13-5-2-6-14-37/h1-31H.
What are the key properties of 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 746.85 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(8-fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).