9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole

C76H50N4 — CID 155463206

IUPAC9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C76H50N4/c1-7-20-51(21-8-1)57-34-39-72-65(45-57)66-46-58(52-22-9-2-10-23-52)35-40-73(66)79(72)63-33-19-32-61(44-63)64-49-62(76-77-69(55-28-15-5-16-29-55)50-70(78-76)56-30-17-6-18-31-56)38-43-71(64)80-74-41-36-59(53-24-11-3-12-25-53)47-67(74)68-48-60(37-42-75(68)80)54-26-13-4-14-27-54/h1-50H
InChIKeyJKBJHXUGBKUZLO-UHFFFAOYSA-N
MW1019.26 g/mol
LogP20.01
Rot. Bonds10

About 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole

9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole (PubChem CID 155463206) has the molecular formula C76H50N4 and a molecular weight of 1019.26 g/mol. Its IUPAC name is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
PubChem CID155463206
Molecular FormulaC76H50N4
Molecular Weight1019.26 g/mol
Exact Mass1018.40
IUPAC Name9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C76H50N4/c1-7-20-51(21-8-1)57-34-39-72-65(45-57)66-46-58(52-22-9-2-10-23-52)35-40-73(66)79(72)63-33-19-32-61(44-63)64-49-62(76-77-69(55-28-15-5-16-29-55)50-70(78-76)56-30-17-6-18-31-56)38-43-71(64)80-74-41-36-59(53-24-11-3-12-25-53)47-67(74)68-48-60(37-42-75(68)80)54-26-13-4-14-27-54/h1-50H
InChIKeyJKBJHXUGBKUZLO-UHFFFAOYSA-N
XLogP20.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.26
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 155462602
9-[2-(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155463257
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 137414540
9-[2-(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(3,5-dimethylphenyl)carbazole
CID 155761359
2-[9-[2-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155462902
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 159949401
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
9-[3-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 88530509
5-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155463026
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421093
3,6-diphenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153302022
9-[2-[3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4-methylphenyl)carbazole
CID 162500488

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole (CID 155463206) is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The InChIKey is JKBJHXUGBKUZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N4/c1-7-20-51(21-8-1)57-34-39-72-65(45-57)66-46-58(52-22-9-2-10-23-52)35-40-73(66)79(72)63-33-19-32-61(44-63)64-49-62(76-77-69(55-28-15-5-16-29-55)50-70(78-76)56-30-17-6-18-31-56)38-43-71(64)80-74-41-36-59(53-24-11-3-12-25-53)47-67(74)68-48-60(37-42-75(68)80)54-26-13-4-14-27-54/h1-50H.
What are the key properties of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole has a molecular weight of 1019.26 g/mol, XLogP of 20.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 155463206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).