9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole

C41H44N4 — CID 176623205

IUPAC9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccccc3-c3nc(C45CC6CC(CC(C6)C4)C5)nc(C45CC6CC(CC(C6)C4)C5)n3)C2C=C1
InChIInChI=1S/C41H44N4/c1-4-10-34-31(7-1)32-8-2-5-11-35(32)45(34)36-12-6-3-9-33(36)37-42-38(40-19-25-13-26(20-40)15-27(14-25)21-40)44-39(43-37)41-22-28-16-29(23-41)18-30(17-28)24-41/h1-12,25-31,34H,13-24H2
InChIKeyDUWHWRWLLUUWPC-UHFFFAOYSA-N
MW592.83 g/mol
LogP9.20
Rot. Bonds4

About 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole

9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole (PubChem CID 176623205) has the molecular formula C41H44N4 and a molecular weight of 592.83 g/mol. Its IUPAC name is 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
PubChem CID176623205
Molecular FormulaC41H44N4
Molecular Weight592.83 g/mol
Exact Mass592.36
IUPAC Name9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccccc3-c3nc(C45CC6CC(CC(C6)C4)C5)nc(C45CC6CC(CC(C6)C4)C5)n3)C2C=C1
InChIInChI=1S/C41H44N4/c1-4-10-34-31(7-1)32-8-2-5-11-35(32)45(34)36-12-6-3-9-33(36)37-42-38(40-19-25-13-26(20-40)15-27(14-25)21-40)44-39(43-37)41-22-28-16-29(23-41)18-30(17-28)24-41/h1-12,25-31,34H,13-24H2
InChIKeyDUWHWRWLLUUWPC-UHFFFAOYSA-N
XLogP9.20
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
CID 166962394
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 146906159
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 163606188
3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile
CID 177108866
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
CID 166962602
CID 11027632
CID 11027632
3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129075893

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole (CID 176623205) is 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(c3ccccc3-c3nc(C45CC6CC(CC(C6)C4)C5)nc(C45CC6CC(CC(C6)C4)C5)n3)C2C=C1.
What is the InChIKey of 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The InChIKey is DUWHWRWLLUUWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4/c1-4-10-34-31(7-1)32-8-2-5-11-35(32)45(34)36-12-6-3-9-33(36)37-42-38(40-19-25-13-26(20-40)15-27(14-25)21-40)44-39(43-37)41-22-28-16-29(23-41)18-30(17-28)24-41/h1-12,25-31,34H,13-24H2.
What are the key properties of 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole?
9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole has a molecular weight of 592.83 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 176623205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).