3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole

C53H36N4 — CID 155120354

IUPAC3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C53H36N4/c1-35-51(36-15-5-2-6-16-36)54-53(38-17-7-3-8-18-38)55-52(35)37-25-29-42(30-26-37)57-48-24-14-12-22-44(48)46-34-40(28-32-50(46)57)39-27-31-49-45(33-39)43-21-11-13-23-47(43)56(49)41-19-9-4-10-20-41/h2-34H,1H3
InChIKeyJAFHIROKVJKPAO-UHFFFAOYSA-N
MW728.90 g/mol
LogP13.65
Rot. Bonds6

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

3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 155120354) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID155120354
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C53H36N4/c1-35-51(36-15-5-2-6-16-36)54-53(38-17-7-3-8-18-38)55-52(35)37-25-29-42(30-26-37)57-48-24-14-12-22-44(48)46-34-40(28-32-50(46)57)39-27-31-49-45(33-39)43-21-11-13-23-47(43)56(49)41-19-9-4-10-20-41/h2-34H,1H3
InChIKeyJAFHIROKVJKPAO-UHFFFAOYSA-N
XLogP13.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[2-methyl-3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 142551202
3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144920561
3-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067272
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-[9-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 58511500
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
3-(2,4-diphenylquinazolin-7-yl)-9-(4-phenylphenyl)carbazole
CID 145159167
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-carbazol-9-yl-9-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153459439
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 70934602
3-[9-(4-methylphenyl)carbazol-2-yl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129286

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 155120354) is 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is JAFHIROKVJKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-35-51(36-15-5-2-6-16-36)54-53(38-17-7-3-8-18-38)55-52(35)37-25-29-42(30-26-37)57-48-24-14-12-22-44(48)46-34-40(28-32-50(46)57)39-27-31-49-45(33-39)43-21-11-13-23-47(43)56(49)41-19-9-4-10-20-41/h2-34H,1H3.
What are the key properties of 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 728.90 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 155120354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).