9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C61H46N4O — CID 166017806

IUPAC9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)C6CC7CC(C6)CC5C7)c4)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C61H46N4O/c1-2-11-41(12-3-1)58-62-59(64-60(63-58)43-25-28-49(29-26-43)65-54-18-7-4-15-50(54)51-16-5-8-19-55(51)65)42-23-21-40(22-24-42)44-13-10-14-45(36-44)46-27-30-57-53(37-46)61(52-17-6-9-20-56(52)66-57)47-32-38-31-39(34-47)35-48(61)33-38/h1-30,36-39,47-48H,31-35H2
InChIKeyPYKZQAQZANVJLG-UHFFFAOYSA-N
MW851.07 g/mol
LogP15.15
Rot. Bonds6

About 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 166017806) has the molecular formula C61H46N4O and a molecular weight of 851.07 g/mol. Its IUPAC name is 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
PubChem CID166017806
Molecular FormulaC61H46N4O
Molecular Weight851.07 g/mol
Exact Mass850.37
IUPAC Name9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)C6CC7CC(C6)CC5C7)c4)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C61H46N4O/c1-2-11-41(12-3-1)58-62-59(64-60(63-58)43-25-28-49(29-26-43)65-54-18-7-4-15-50(54)51-16-5-8-19-55(51)65)42-23-21-40(22-24-42)44-13-10-14-45(36-44)46-27-30-57-53(37-46)61(52-17-6-9-20-56(52)66-57)47-32-38-31-39(34-47)35-48(61)33-38/h1-30,36-39,47-48H,31-35H2
InChIKeyPYKZQAQZANVJLG-UHFFFAOYSA-N
XLogP15.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-carbazol-9-ylphenyl)-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine;N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-xanthene]-2'-amine
CID 161459182
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 137388498
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 166017792
9-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]phenyl]carbazole;2-[3-(9,9-diphenylfluoren-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 165077364
2-[4-[3-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,2'-adamantane]
CID 166017926
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine;N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-xanthene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-naphthalen-1-ylspiro[adamantane-2,9'-xanthene]-2'-amine
CID 161251793
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
9-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155156244
9-[4-[4-[4-[4-[3-[4-[4,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 58943409

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The IUPAC name of 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) is 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)C6CC7CC(C6)CC5C7)c4)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The InChIKey is PYKZQAQZANVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4O/c1-2-11-41(12-3-1)58-62-59(64-60(63-58)43-25-28-49(29-26-43)65-54-18-7-4-15-50(54)51-16-5-8-19-55(51)65)42-23-21-40(22-24-42)44-13-10-14-45(36-44)46-27-30-57-53(37-46)61(52-17-6-9-20-56(52)66-57)47-32-38-31-39(34-47)35-48(61)33-38/h1-30,36-39,47-48H,31-35H2.
What are the key properties of 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 851.07 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 166017806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).