9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole

C50H41N3 — CID 155332262

IUPAC9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C50H41N3/c1-3-11-35(12-4-1)45-32-46(36-13-5-2-6-14-36)52-49(51-45)37-19-21-38(22-20-37)50(40-28-33-27-34(30-40)31-41(50)29-33)39-23-25-42(26-24-39)53-47-17-9-7-15-43(47)44-16-8-10-18-48(44)53/h1-26,32-34,40-41H,27-31H2
InChIKeyMLBQAUKRFKNFHI-UHFFFAOYSA-N
MW683.90 g/mol
LogP12.32
Rot. Bonds6

About 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole

9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole (PubChem CID 155332262) has the molecular formula C50H41N3 and a molecular weight of 683.90 g/mol. Its IUPAC name is 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
PubChem CID155332262
Molecular FormulaC50H41N3
Molecular Weight683.90 g/mol
Exact Mass683.33
IUPAC Name9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C50H41N3/c1-3-11-35(12-4-1)45-32-46(36-13-5-2-6-14-36)52-49(51-45)37-19-21-38(22-20-37)50(40-28-33-27-34(30-40)31-41(50)29-33)39-23-25-42(26-24-39)53-47-17-9-7-15-43(47)44-16-8-10-18-48(44)53/h1-26,32-34,40-41H,27-31H2
InChIKeyMLBQAUKRFKNFHI-UHFFFAOYSA-N
XLogP12.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[2-(4-iodophenyl)-2-adamantyl]phenyl]carbazole
CID 155332348
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166017806
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
9-[4-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 58971465
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
11-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[3,2-b]carbazole
CID 121385495
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole?
The IUPAC name of 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole (CID 155332262) is 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5CC6CC(C5)CC4C6)cc3)n2)cc1.
What is the InChIKey of 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole?
The InChIKey is MLBQAUKRFKNFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N3/c1-3-11-35(12-4-1)45-32-46(36-13-5-2-6-14-36)52-49(51-45)37-19-21-38(22-20-37)50(40-28-33-27-34(30-40)31-41(50)29-33)39-23-25-42(26-24-39)53-47-17-9-7-15-43(47)44-16-8-10-18-48(44)53/h1-26,32-34,40-41H,27-31H2.
What are the key properties of 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole?
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole has a molecular weight of 683.90 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole is sourced from PubChem (CID 155332262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).