3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole

C52H35N3 — CID 177079032

IUPAC3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H35N3/c1-6-18-36(19-7-1)41-33-44(40-30-31-50-45(32-40)43-28-16-17-29-49(43)55(50)42-26-14-5-15-27-42)51(38-22-10-3-11-23-38)46(34-41)48-35-47(37-20-8-2-9-21-37)53-52(54-48)39-24-12-4-13-25-39/h1-35H
InChIKeyMTBCBLSXVKJOQE-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.58
Rot. Bonds7

About 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole

3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole (PubChem CID 177079032) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole
PubChem CID177079032
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H35N3/c1-6-18-36(19-7-1)41-33-44(40-30-31-50-45(32-40)43-28-16-17-29-49(43)55(50)42-26-14-5-15-27-42)51(38-22-10-3-11-23-38)46(34-41)48-35-47(37-20-8-2-9-21-37)53-52(54-48)39-24-12-4-13-25-39/h1-35H
InChIKeyMTBCBLSXVKJOQE-UHFFFAOYSA-N
XLogP13.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-diphenyl-3-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 177079001
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,5-diphenylphenyl]-9-phenylcarbazole
CID 177079103
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]-9-phenylcarbazole
CID 177079188
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134598259
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-6,9-diphenylcarbazole
CID 167237211

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole (CID 177079032) is 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(-c3ccccc3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole?
The InChIKey is MTBCBLSXVKJOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-6-18-36(19-7-1)41-33-44(40-30-31-50-45(32-40)43-28-16-17-29-49(43)55(50)42-26-14-5-15-27-42)51(38-22-10-3-11-23-38)46(34-41)48-35-47(37-20-8-2-9-21-37)53-52(54-48)39-24-12-4-13-25-39/h1-35H.
What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole?
3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole has a molecular weight of 701.87 g/mol, XLogP of 13.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylphenyl]-9-phenylcarbazole is sourced from PubChem (CID 177079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).