11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole

C64H49N3 — CID 177283076

IUPAC11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5cccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)c45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)n2)cc1
InChIInChI=1S/C64H49N3/c1-2-11-47(12-3-1)58-37-59(66-63(65-58)50-26-31-52(32-27-50)67-60-19-7-6-16-56(60)57-33-28-44-10-4-5-15-55(44)62(57)67)48-22-20-45(21-23-48)53-17-8-13-49-14-9-18-54(61(49)53)46-24-29-51(30-25-46)64-38-41-34-42(39-64)36-43(35-41)40-64/h1-33,37,41-43H,34-36,38-40H2
InChIKeyOCZJSZLEEWZUAX-UHFFFAOYSA-N
MW860.12 g/mol
LogP16.68
Rot. Bonds7

About 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole

11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole (PubChem CID 177283076) has the molecular formula C64H49N3 and a molecular weight of 860.12 g/mol. Its IUPAC name is 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole.

Molecular Properties

Compound Name11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole
PubChem CID177283076
Molecular FormulaC64H49N3
Molecular Weight860.12 g/mol
Exact Mass859.39
IUPAC Name11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5cccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)c45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)n2)cc1
InChIInChI=1S/C64H49N3/c1-2-11-47(12-3-1)58-37-59(66-63(65-58)50-26-31-52(32-27-50)67-60-19-7-6-16-56(60)57-33-28-44-10-4-5-15-55(44)62(57)67)48-22-20-45(21-23-48)53-17-8-13-49-14-9-18-54(61(49)53)46-24-29-51(30-25-46)64-38-41-34-42(39-64)36-43(35-41)40-64/h1-33,37,41-43H,34-36,38-40H2
InChIKeyOCZJSZLEEWZUAX-UHFFFAOYSA-N
XLogP16.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.12
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 169054706
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-carbazol-9-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028546
11-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 135245189
4-[4-(1-adamantyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028748
9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808492
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
9-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 121258006
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028274
9-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 171574370
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole?
The IUPAC name of 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole (CID 177283076) is 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole.
What is the SMILES notation for 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole?
The canonical SMILES for 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole is c1ccc(-c2cc(-c3ccc(-c4cccc5cccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)c45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)n2)cc1.
What is the InChIKey of 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole?
The InChIKey is OCZJSZLEEWZUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49N3/c1-2-11-47(12-3-1)58-37-59(66-63(65-58)50-26-31-52(32-27-50)67-60-19-7-6-16-56(60)57-33-28-44-10-4-5-15-55(44)62(57)67)48-22-20-45(21-23-48)53-17-8-13-49-14-9-18-54(61(49)53)46-24-29-51(30-25-46)64-38-41-34-42(39-64)36-43(35-41)40-64/h1-33,37,41-43H,34-36,38-40H2.
What are the key properties of 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole?
11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole has a molecular weight of 860.12 g/mol, XLogP of 16.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-[4-[8-[4-(1-adamantyl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 177283076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).