9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole

C58H36FN5 — CID 58526952

IUPAC9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole
SMILESFc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H36FN5/c59-40-28-31-57-49(34-40)48-20-8-13-25-56(48)62(57)41-29-26-37(27-30-41)50-36-51(61-58(60-50)38-14-2-1-3-15-38)39-32-42(63-52-21-9-4-16-44(52)45-17-5-10-22-53(45)63)35-43(33-39)64-54-23-11-6-18-46(54)47-19-7-12-24-55(47)64/h1-36H
InChIKeyWEUSNWSYFCEFDB-UHFFFAOYSA-N
MW821.96 g/mol
LogP14.91
Rot. Bonds6

About 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole

9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole (PubChem CID 58526952) has the molecular formula C58H36FN5 and a molecular weight of 821.96 g/mol. Its IUPAC name is 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole.

Molecular Properties

Compound Name9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole
PubChem CID58526952
Molecular FormulaC58H36FN5
Molecular Weight821.96 g/mol
Exact Mass821.30
IUPAC Name9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole
SMILESFc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H36FN5/c59-40-28-31-57-49(34-40)48-20-8-13-25-56(48)62(57)41-29-26-37(27-30-41)50-36-51(61-58(60-50)38-14-2-1-3-15-38)39-32-42(63-52-21-9-4-16-44(52)45-17-5-10-22-53(45)63)35-43(33-39)64-54-23-11-6-18-46(54)47-19-7-12-24-55(47)64/h1-36H
InChIKeyWEUSNWSYFCEFDB-UHFFFAOYSA-N
XLogP14.91
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole?
The IUPAC name of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole (CID 58526952) is 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole.
What is the SMILES notation for 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole?
The canonical SMILES for 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole is Fc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole?
The InChIKey is WEUSNWSYFCEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36FN5/c59-40-28-31-57-49(34-40)48-20-8-13-25-56(48)62(57)41-29-26-37(27-30-41)50-36-51(61-58(60-50)38-14-2-1-3-15-38)39-32-42(63-52-21-9-4-16-44(52)45-17-5-10-22-53(45)63)35-43(33-39)64-54-23-11-6-18-46(54)47-19-7-12-24-55(47)64/h1-36H.
What are the key properties of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole?
9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole has a molecular weight of 821.96 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3-fluorocarbazole is sourced from PubChem (CID 58526952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).