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

C55H44N4 — CID 176623150

IUPAC9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2c(-c3ccccc3)cccc2-c2nc(-c3ccccc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C55H44N4/c1-5-14-39(15-6-1)43-24-26-49-47(31-43)48-32-44(40-16-7-2-8-17-40)25-27-50(48)59(49)51-45(41-18-9-3-10-19-41)22-13-23-46(51)53-56-52(42-20-11-4-12-21-42)57-54(58-53)55-33-36-28-37(34-55)30-38(29-36)35-55/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeyYBQBTWLTWXKSRV-UHFFFAOYSA-N
MW760.99 g/mol
LogP13.77
Rot. Bonds7

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

9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole (PubChem CID 176623150) has the molecular formula C55H44N4 and a molecular weight of 760.99 g/mol. Its IUPAC name is 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole
PubChem CID176623150
Molecular FormulaC55H44N4
Molecular Weight760.99 g/mol
Exact Mass760.36
IUPAC Name9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2c(-c3ccccc3)cccc2-c2nc(-c3ccccc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C55H44N4/c1-5-14-39(15-6-1)43-24-26-49-47(31-43)48-32-44(40-16-7-2-8-17-40)25-27-50(48)59(49)51-45(41-18-9-3-10-19-41)22-13-23-46(51)53-56-52(42-20-11-4-12-21-42)57-54(58-53)55-33-36-28-37(34-55)30-38(29-36)35-55/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeyYBQBTWLTWXKSRV-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-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 176623186
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
3-dibenzothiophen-2-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 165030110
3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 142577035
3-carbazol-9-yl-9-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]carbazole
CID 138606121
9-[4-(3,6-diphenylcarbazol-9-yl)-2,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138701287
9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 167403537
12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 176623162
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 167168647
5-(2,6-diphenylphenyl)-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 168835045
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylcarbazole
CID 167032287
9-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 176837753

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole (CID 176623150) is 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2c(-c3ccccc3)cccc2-c2nc(-c3ccccc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole?
The InChIKey is YBQBTWLTWXKSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4/c1-5-14-39(15-6-1)43-24-26-49-47(31-43)48-32-44(40-16-7-2-8-17-40)25-27-50(48)59(49)51-45(41-18-9-3-10-19-41)22-13-23-46(51)53-56-52(42-20-11-4-12-21-42)57-54(58-53)55-33-36-28-37(34-55)30-38(29-36)35-55/h1-27,31-32,36-38H,28-30,33-35H2.
What are the key properties of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole?
9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole 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 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 176623150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).