methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate

C48H32N4O2 — CID 121276765

IUPACmethyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C48H32N4O2/c1-54-47(53)33-22-20-32(21-23-33)42-30-41(31-12-4-2-5-13-31)49-48(50-42)52-44-19-11-8-16-37(44)39-26-24-35(29-46(39)52)34-25-27-45-40(28-34)38-17-9-10-18-43(38)51(45)36-14-6-3-7-15-36/h2-30H,1H3
InChIKeyWVLMEPOCTYGIBI-UHFFFAOYSA-N
MW696.81 g/mol
LogP11.46
Rot. Bonds6

About methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate

methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate (PubChem CID 121276765) has the molecular formula C48H32N4O2 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate
PubChem CID121276765
Molecular FormulaC48H32N4O2
Molecular Weight696.81 g/mol
Exact Mass696.25
IUPAC Namemethyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C48H32N4O2/c1-54-47(53)33-22-20-32(21-23-33)42-30-41(31-12-4-2-5-13-31)49-48(50-42)52-44-19-11-8-16-37(44)39-26-24-35(29-46(39)52)34-25-27-45-40(28-34)38-17-9-10-18-43(38)51(45)36-14-6-3-7-15-36/h2-30H,1H3
InChIKeyWVLMEPOCTYGIBI-UHFFFAOYSA-N
XLogP11.46
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[4-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]methanone
CID 121276792
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
9-(4,6-diphenylpyrimidin-2-yl)-2-(9-phenylcarbazol-3-yl)-6-[3-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138459281
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 58511315
9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158761095
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole
CID 159773020
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 161289745
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 158761140
3,9-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(9-phenylcarbazol-2-yl)carbazole
CID 122431757

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate (CID 121276765) is methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1.
What is the InChIKey of methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate?
The InChIKey is WVLMEPOCTYGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O2/c1-54-47(53)33-22-20-32(21-23-33)42-30-41(31-12-4-2-5-13-31)49-48(50-42)52-44-19-11-8-16-37(44)39-26-24-35(29-46(39)52)34-25-27-45-40(28-34)38-17-9-10-18-43(38)51(45)36-14-6-3-7-15-36/h2-30H,1H3.
What are the key properties of methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate?
methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate has a molecular weight of 696.81 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-phenyl-2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 121276765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).