9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole

C62H47N5 — CID 171574354

IUPAC9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)ccc2C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C62H47N5/c1-8-22-53-43(15-1)44-16-2-9-23-54(44)65(53)55-24-10-7-21-49(55)50-34-42(29-30-51(50)62-36-39-31-40(37-62)33-41(32-39)38-62)52-35-60(66-56-25-11-3-17-45(56)46-18-4-12-26-57(46)66)64-61(63-52)67-58-27-13-5-19-47(58)48-20-6-14-28-59(48)67/h1-30,34-35,39-41H,31-33,36-38H2
InChIKeyYHQNUGXIEWDSIJ-UHFFFAOYSA-N
MW862.09 g/mol
LogP15.57
Rot. Bonds6

About 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole

9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole (PubChem CID 171574354) has the molecular formula C62H47N5 and a molecular weight of 862.09 g/mol. Its IUPAC name is 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
PubChem CID171574354
Molecular FormulaC62H47N5
Molecular Weight862.09 g/mol
Exact Mass861.38
IUPAC Name9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)ccc2C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C62H47N5/c1-8-22-53-43(15-1)44-16-2-9-23-54(44)65(53)55-24-10-7-21-49(55)50-34-42(29-30-51(50)62-36-39-31-40(37-62)33-41(32-39)38-62)52-35-60(66-56-25-11-3-17-45(56)46-18-4-12-26-57(46)66)64-61(63-52)67-58-27-13-5-19-47(58)48-20-6-14-28-59(48)67/h1-30,34-35,39-41H,31-33,36-38H2
InChIKeyYHQNUGXIEWDSIJ-UHFFFAOYSA-N
XLogP15.57
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-(1-adamantyl)-2,6-diphenylphenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole
CID 171574350
9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
CID 171574347
[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
CID 171574383
9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
[3-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
CID 171574330
9-(2-carbazol-9-yl-6-tetraphenylen-2-ylpyrimidin-4-yl)-4-methylcarbazole
CID 170198443
9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 170152619
9-[2-carbazol-9-yl-6-[3-[3-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943440
5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848164
9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 176623186
9-[2-carbazol-9-yl-6-(2,4-diphenylphenyl)pyrimidin-4-yl]carbazole
CID 169021296
3-[3-carbazol-9-yl-2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 171578191

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole?
The IUPAC name of 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole (CID 171574354) is 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole.
What is the SMILES notation for 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole?
The canonical SMILES for 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole is c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)ccc2C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole?
The InChIKey is YHQNUGXIEWDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N5/c1-8-22-53-43(15-1)44-16-2-9-23-54(44)65(53)55-24-10-7-21-49(55)50-34-42(29-30-51(50)62-36-39-31-40(37-62)33-41(32-39)38-62)52-35-60(66-56-25-11-3-17-45(56)46-18-4-12-26-57(46)66)64-61(63-52)67-58-27-13-5-19-47(58)48-20-6-14-28-59(48)67/h1-30,34-35,39-41H,31-33,36-38H2.
What are the key properties of 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole?
9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole has a molecular weight of 862.09 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1-adamantyl)-3-(2-carbazol-9-ylphenyl)phenyl]-6-carbazol-9-ylpyrimidin-2-yl]carbazole is sourced from PubChem (CID 171574354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).