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

C58H35F2N5 — CID 58526966

IUPAC9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35F2N5/c59-39-24-28-56-48(32-39)49-33-40(60)25-29-57(49)63(56)41-26-22-36(23-27-41)50-35-51(62-58(61-50)37-12-2-1-3-13-37)38-30-42(64-52-18-8-4-14-44(52)45-15-5-9-19-53(45)64)34-43(31-38)65-54-20-10-6-16-46(54)47-17-7-11-21-55(47)65/h1-35H
InChIKeyCRIZNZDHUPXLLV-UHFFFAOYSA-N
MW839.95 g/mol
LogP15.05
Rot. Bonds6

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

9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole (PubChem CID 58526966) has the molecular formula C58H35F2N5 and a molecular weight of 839.95 g/mol. Its IUPAC name is 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole
PubChem CID58526966
Molecular FormulaC58H35F2N5
Molecular Weight839.95 g/mol
Exact Mass839.29
IUPAC Name9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35F2N5/c59-39-24-28-56-48(32-39)49-33-40(60)25-29-57(49)63(56)41-26-22-36(23-27-41)50-35-51(62-58(61-50)37-12-2-1-3-13-37)38-30-42(64-52-18-8-4-14-44(52)45-15-5-9-19-53(45)64)34-43(31-38)65-54-20-10-6-16-46(54)47-17-7-11-21-55(47)65/h1-35H
InChIKeyCRIZNZDHUPXLLV-UHFFFAOYSA-N
XLogP15.05
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 515.05
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]-3,6-difluorocarbazole?
The IUPAC name of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole (CID 58526966) is 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole is Fc1ccc2c(c1)c1cc(F)ccc1n2-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]-3,6-difluorocarbazole?
The InChIKey is CRIZNZDHUPXLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35F2N5/c59-39-24-28-56-48(32-39)49-33-40(60)25-29-57(49)63(56)41-26-22-36(23-27-41)50-35-51(62-58(61-50)37-12-2-1-3-13-37)38-30-42(64-52-18-8-4-14-44(52)45-15-5-9-19-53(45)64)34-43(31-38)65-54-20-10-6-16-46(54)47-17-7-11-21-55(47)65/h1-35H.
What are the key properties of 9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole?
9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-difluorocarbazole has a molecular weight of 839.95 g/mol, XLogP of 15.05, 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]-3,6-difluorocarbazole is sourced from PubChem (CID 58526966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).