1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

C58H38N4 — CID 118149319

IUPAC1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H38N4/c1-4-16-40(17-5-1)52-38-53(60-58(59-52)42-18-6-2-7-19-42)41-32-30-39(31-33-41)43-34-35-56-51(37-43)49-25-11-12-28-54(49)61(56)46-23-14-20-44(36-46)47-26-15-27-50-48-24-10-13-29-55(48)62(57(47)50)45-21-8-3-9-22-45/h1-38H
InChIKeyPLDYKJHDPQBTHC-UHFFFAOYSA-N
MW790.97 g/mol
LogP15.01
Rot. Bonds7

About 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 118149319) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
PubChem CID118149319
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H38N4/c1-4-16-40(17-5-1)52-38-53(60-58(59-52)42-18-6-2-7-19-42)41-32-30-39(31-33-41)43-34-35-56-51(37-43)49-25-11-12-28-54(49)61(56)46-23-14-20-44(36-46)47-26-15-27-50-48-24-10-13-29-55(48)62(57(47)50)45-21-8-3-9-22-45/h1-38H
InChIKeyPLDYKJHDPQBTHC-UHFFFAOYSA-N
XLogP15.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (CID 118149319) is 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is PLDYKJHDPQBTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-4-16-40(17-5-1)52-38-53(60-58(59-52)42-18-6-2-7-19-42)41-32-30-39(31-33-41)43-34-35-56-51(37-43)49-25-11-12-28-54(49)61(56)46-23-14-20-44(36-46)47-26-15-27-50-48-24-10-13-29-55(48)62(57(47)50)45-21-8-3-9-22-45/h1-38H.
What are the key properties of 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 790.97 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 118149319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).