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

C54H38N4 — CID 144920561

IUPAC3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1ccccc1-c1nc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)nc(-c2ccccc2)c1C
InChIInChI=1S/C54H38N4/c1-35-16-9-10-23-43(35)53-36(2)52(37-17-5-3-6-18-37)55-54(56-53)40-19-15-22-42(32-40)58-49-27-14-12-25-45(49)47-34-39(29-31-51(47)58)38-28-30-50-46(33-38)44-24-11-13-26-48(44)57(50)41-20-7-4-8-21-41/h3-34H,1-2H3
InChIKeyKJYYEBLXTFAFCM-UHFFFAOYSA-N
MW742.93 g/mol
LogP13.96
Rot. Bonds6

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

3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 144920561) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID144920561
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1ccccc1-c1nc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)nc(-c2ccccc2)c1C
InChIInChI=1S/C54H38N4/c1-35-16-9-10-23-43(35)53-36(2)52(37-17-5-3-6-18-37)55-54(56-53)40-19-15-22-42(32-40)58-49-27-14-12-25-45(49)47-34-39(29-31-51(47)58)38-28-30-50-46(33-38)44-24-11-13-26-48(44)57(50)41-20-7-4-8-21-41/h3-34H,1-2H3
InChIKeyKJYYEBLXTFAFCM-UHFFFAOYSA-N
XLogP13.96
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 155120354
9-[4-[2-methyl-3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenylcarbazole
CID 142551202
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[3-[4-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-6-phenylcarbazole
CID 162172133
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[3-[2-[3-[3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]quinazolin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 122677106
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130325819

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 144920561) is 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is Cc1ccccc1-c1nc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)nc(-c2ccccc2)c1C.
What is the InChIKey of 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is KJYYEBLXTFAFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-35-16-9-10-23-43(35)53-36(2)52(37-17-5-3-6-18-37)55-54(56-53)40-19-15-22-42(32-40)58-49-27-14-12-25-45(49)47-34-39(29-31-51(47)58)38-28-30-50-46(33-38)44-24-11-13-26-48(44)57(50)41-20-7-4-8-21-41/h3-34H,1-2H3.
What are the key properties of 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 742.93 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 144920561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).