6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole

C44H35N5 — CID 168808083

IUPAC6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C44H35N5/c1-45-35-14-16-36(17-15-35)49-39-19-13-34(44-25-28-20-29(26-44)22-30(21-28)27-44)24-38(39)37-18-12-33(23-40(37)49)43-47-41(31-8-4-2-5-9-31)46-42(48-43)32-10-6-3-7-11-32/h2-19,23-24,28-30H,20-22,25-27H2
InChIKeyCUJMTGTVKFVJQH-UHFFFAOYSA-N
MW633.80 g/mol
LogP10.99
Rot. Bonds5

About 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole

6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole (PubChem CID 168808083) has the molecular formula C44H35N5 and a molecular weight of 633.80 g/mol. Its IUPAC name is 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole.

Molecular Properties

Compound Name6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
PubChem CID168808083
Molecular FormulaC44H35N5
Molecular Weight633.80 g/mol
Exact Mass633.29
IUPAC Name6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C44H35N5/c1-45-35-14-16-36(17-15-35)49-39-19-13-34(44-25-28-20-29(26-44)22-30(21-28)27-44)24-38(39)37-18-12-33(23-40(37)49)43-47-41(31-8-4-2-5-9-31)46-42(48-43)32-10-6-3-7-11-32/h2-19,23-24,28-30H,20-22,25-27H2
InChIKeyCUJMTGTVKFVJQH-UHFFFAOYSA-N
XLogP10.99
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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
4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174078976
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole
CID 168808524
9-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 171574370
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
6-(4-phenylphenyl)-9-[4-(4-phenylphenyl)phenyl]-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087253

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole?
The IUPAC name of 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole (CID 168808083) is 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole.
What is the SMILES notation for 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole?
The canonical SMILES for 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole is [C-]#[N+]c1ccc(-n2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1.
What is the InChIKey of 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole?
The InChIKey is CUJMTGTVKFVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5/c1-45-35-14-16-36(17-15-35)49-39-19-13-34(44-25-28-20-29(26-44)22-30(21-28)27-44)24-38(39)37-18-12-33(23-40(37)49)43-47-41(31-8-4-2-5-9-31)46-42(48-43)32-10-6-3-7-11-32/h2-19,23-24,28-30H,20-22,25-27H2.
What are the key properties of 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole?
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole has a molecular weight of 633.80 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole is sourced from PubChem (CID 168808083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).