2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole

C42H37N5O — CID 162696265

IUPAC2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCn1cc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)nn1
InChIInChI=1S/C42H37N5O/c1-46-26-38(44-45-46)29-8-7-11-34(23-29)48-35-14-15-37-36-12-5-6-13-39(36)47(40(37)25-35)41-24-31(16-17-43-41)42(30-9-3-2-4-10-30)32-19-27-18-28(21-32)22-33(42)20-27/h2-17,23-28,32-33H,18-22H2,1H3
InChIKeyGQBHHENANQRGRL-UHFFFAOYSA-N
MW627.79 g/mol
LogP9.51
Rot. Bonds6

About 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole

2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (PubChem CID 162696265) has the molecular formula C42H37N5O and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
PubChem CID162696265
Molecular FormulaC42H37N5O
Molecular Weight627.79 g/mol
Exact Mass627.30
IUPAC Name2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCn1cc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)nn1
InChIInChI=1S/C42H37N5O/c1-46-26-38(44-45-46)29-8-7-11-34(23-29)48-35-14-15-37-36-12-5-6-13-39(36)47(40(37)25-35)41-24-31(16-17-43-41)42(30-9-3-2-4-10-30)32-19-27-18-28(21-32)22-33(42)20-27/h2-17,23-28,32-33H,18-22H2,1H3
InChIKeyGQBHHENANQRGRL-UHFFFAOYSA-N
XLogP9.51
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2,6-diphenylphenyl)-1-N-[3-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162704482
2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696304
2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-phenylphenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162696349
9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole
CID 162696222
2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162704363
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696377
N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline
CID 162696296
2-[3-(4-phenyltriazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 170654817
2-(3-bromophenoxy)-9-[4-(3-methyl-2-phenyl-2-bicyclo[3.2.1]octa-5(8),6-dienyl)-2-pyridinyl]carbazole
CID 163420311
2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162696230
N-phenyl-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]carbazol-2-amine
CID 162696235
1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine
CID 162704397

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (CID 162696265) is 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is Cn1cc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)nn1.
What is the InChIKey of 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The InChIKey is GQBHHENANQRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O/c1-46-26-38(44-45-46)29-8-7-11-34(23-29)48-35-14-15-37-36-12-5-6-13-39(36)47(40(37)25-35)41-24-31(16-17-43-41)42(30-9-3-2-4-10-30)32-19-27-18-28(21-32)22-33(42)20-27/h2-17,23-28,32-33H,18-22H2,1H3.
What are the key properties of 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole has a molecular weight of 627.79 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methyltriazol-4-yl)phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).