9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole

C62H41N5 — CID 137414540

IUPAC9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H41N5/c1-7-19-42(20-8-1)48-31-34-58-51(37-48)52-38-49(43-21-9-2-10-22-43)32-35-59(52)67(58)60-36-33-50(61-63-54(44-23-11-3-12-24-44)40-55(64-61)45-25-13-4-14-26-45)39-53(60)62-65-56(46-27-15-5-16-28-46)41-57(66-62)47-29-17-6-18-30-47/h1-41H
InChIKeyJTMGLWCWDXQFEX-UHFFFAOYSA-N
MW856.05 g/mol
LogP15.70
Rot. Bonds9

About 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole

9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole (PubChem CID 137414540) has the molecular formula C62H41N5 and a molecular weight of 856.05 g/mol. Its IUPAC name is 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
PubChem CID137414540
Molecular FormulaC62H41N5
Molecular Weight856.05 g/mol
Exact Mass855.34
IUPAC Name9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H41N5/c1-7-19-42(20-8-1)48-31-34-58-51(37-48)52-38-49(43-21-9-2-10-22-43)32-35-59(52)67(58)60-36-33-50(61-63-54(44-23-11-3-12-24-44)40-55(64-61)45-25-13-4-14-26-45)39-53(60)62-65-56(46-27-15-5-16-28-46)41-57(66-62)47-29-17-6-18-30-47/h1-41H
InChIKeyJTMGLWCWDXQFEX-UHFFFAOYSA-N
XLogP15.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.05
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 137420844
9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 155463206
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 137414844
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421093
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
9-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 155636664
9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole
CID 137421193
3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 137414796
9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 137414472

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole (CID 137414540) is 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole?
The InChIKey is JTMGLWCWDXQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N5/c1-7-19-42(20-8-1)48-31-34-58-51(37-48)52-38-49(43-21-9-2-10-22-43)32-35-59(52)67(58)60-36-33-50(61-63-54(44-23-11-3-12-24-44)40-55(64-61)45-25-13-4-14-26-45)39-53(60)62-65-56(46-27-15-5-16-28-46)41-57(66-62)47-29-17-6-18-30-47/h1-41H.
What are the key properties of 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole?
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 856.05 g/mol, XLogP of 15.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 137414540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).