2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

C55H44N4 — CID 169054901

IUPAC2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)n3)c2)cc1
InChIInChI=1S/C55H44N4/c1-4-12-39(13-5-1)43-29-44(40-14-6-2-7-15-40)31-45(30-43)54-57-52(41-20-23-46(24-21-41)55-33-36-26-37(34-55)28-38(27-36)35-55)56-53(58-54)42-22-25-49-48-18-10-11-19-50(48)59(51(49)32-42)47-16-8-3-9-17-47/h1-25,29-32,36-38H,26-28,33-35H2
InChIKeyVDJWMPXOVASHJR-UHFFFAOYSA-N
MW760.99 g/mol
LogP13.77
Rot. Bonds7

About 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 169054901) has the molecular formula C55H44N4 and a molecular weight of 760.99 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID169054901
Molecular FormulaC55H44N4
Molecular Weight760.99 g/mol
Exact Mass760.36
IUPAC Name2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)n3)c2)cc1
InChIInChI=1S/C55H44N4/c1-4-12-39(13-5-1)43-29-44(40-14-6-2-7-15-40)31-45(30-43)54-57-52(41-20-23-46(24-21-41)55-33-36-26-37(34-55)28-38(27-36)35-55)56-53(58-54)42-22-25-49-48-18-10-11-19-50(48)59(51(49)32-42)47-16-8-3-9-17-47/h1-25,29-32,36-38H,26-28,33-35H2
InChIKeyVDJWMPXOVASHJR-UHFFFAOYSA-N
XLogP13.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.99
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
9-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 171574370
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
CID 168808083
9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171438085
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4-phenylphenyl)carbazole
CID 135144167
3-[9-[4-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 134236862
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 71287146
2-phenyl-9-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170539117
9-[4-(3-phenylphenyl)phenyl]-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155087328
9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4-phenylphenyl)carbazole
CID 142377805

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 169054901) is 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)n3)c2)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is VDJWMPXOVASHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4/c1-4-12-39(13-5-1)43-29-44(40-14-6-2-7-15-40)31-45(30-43)54-57-52(41-20-23-46(24-21-41)55-33-36-26-37(34-55)28-38(27-36)35-55)56-53(58-54)42-22-25-49-48-18-10-11-19-50(48)59(51(49)32-42)47-16-8-3-9-17-47/h1-25,29-32,36-38H,26-28,33-35H2.
What are the key properties of 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 760.99 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 169054901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).