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

C52H31FN4S — CID 121276744

IUPAC3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12
InChIInChI=1S/C52H31FN4S/c53-43-22-12-20-40-39-19-11-21-41(50(39)58-51(40)43)45-31-44(32-13-3-1-4-14-32)54-52(55-45)57-47-24-10-7-17-36(47)38-27-25-34(30-49(38)57)33-26-28-48-42(29-33)37-18-8-9-23-46(37)56(48)35-15-5-2-6-16-35/h1-31H
InChIKeyQTOHTRAEOYAVAH-UHFFFAOYSA-N
MW762.91 g/mol
LogP14.18
Rot. Bonds5

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

3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 121276744) has the molecular formula C52H31FN4S and a molecular weight of 762.91 g/mol. Its IUPAC name is 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID121276744
Molecular FormulaC52H31FN4S
Molecular Weight762.91 g/mol
Exact Mass762.23
IUPAC Name3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12
InChIInChI=1S/C52H31FN4S/c53-43-22-12-20-40-39-19-11-21-41(50(39)58-51(40)43)45-31-44(32-13-3-1-4-14-32)54-52(55-45)57-47-24-10-7-17-36(47)38-27-25-34(30-49(38)57)33-26-28-48-42(29-33)37-18-8-9-23-46(37)56(48)35-15-5-2-6-16-35/h1-31H
InChIKeyQTOHTRAEOYAVAH-UHFFFAOYSA-N
XLogP14.18
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 121276744) is 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is Fc1cccc2c1sc1c(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12.
What is the InChIKey of 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is QTOHTRAEOYAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31FN4S/c53-43-22-12-20-40-39-19-11-21-41(50(39)58-51(40)43)45-31-44(32-13-3-1-4-14-32)54-52(55-45)57-47-24-10-7-17-36(47)38-27-25-34(30-49(38)57)33-26-28-48-42(29-33)37-18-8-9-23-46(37)56(48)35-15-5-2-6-16-35/h1-31H.
What are the key properties of 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 762.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(6-fluorodibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).