3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole

C25H16Cl6N4O — CID 87294292

IUPAC3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole
SMILESClC(Cl)(Cl)c1nc(-c2ccc3c(c2)c2ccccc2n3CCOc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C25H16Cl6N4O/c26-24(27,28)22-32-21(33-23(34-22)25(29,30)31)15-10-11-20-18(14-15)17-8-4-5-9-19(17)35(20)12-13-36-16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyYXBLZEQYVSYZKL-UHFFFAOYSA-N
MW601.15 g/mol
LogP8.38
Rot. Bonds5

About 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole

3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole (PubChem CID 87294292) has the molecular formula C25H16Cl6N4O and a molecular weight of 601.15 g/mol. Its IUPAC name is 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole.

Molecular Properties

Compound Name3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole
PubChem CID87294292
Molecular FormulaC25H16Cl6N4O
Molecular Weight601.15 g/mol
Exact Mass597.95
IUPAC Name3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole
SMILESClC(Cl)(Cl)c1nc(-c2ccc3c(c2)c2ccccc2n3CCOc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C25H16Cl6N4O/c26-24(27,28)22-32-21(33-23(34-22)25(29,30)31)15-10-11-20-18(14-15)17-8-4-5-9-19(17)35(20)12-13-36-16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyYXBLZEQYVSYZKL-UHFFFAOYSA-N
XLogP8.38
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.15
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 72559916
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-ethylcarbazole
CID 58556574
chloromethane;bis(2-[4-(2-phenylethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 161153571
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole
CID 160897853
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole
CID 146522505
2-chloro-10-(3-phenoxypropyl)acridin-9-one
CID 139792441
2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 101399148
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
9-[2-(2-chloroethoxy)ethyl]carbazole
CID 11807874
2-[4-(2-carbazol-9-ylethoxy)phenyl]sulfanyl-2-methylbutanoic acid
CID 68953805
chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 158786796

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole?
The IUPAC name of 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole (CID 87294292) is 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole.
What is the SMILES notation for 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole?
The canonical SMILES for 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole is ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)c2ccccc2n3CCOc2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole?
The InChIKey is YXBLZEQYVSYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl6N4O/c26-24(27,28)22-32-21(33-23(34-22)25(29,30)31)15-10-11-20-18(14-15)17-8-4-5-9-19(17)35(20)12-13-36-16-6-2-1-3-7-16/h1-11,14H,12-13H2.
What are the key properties of 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole?
3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole has a molecular weight of 601.15 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9-(2-phenoxyethyl)carbazole is sourced from PubChem (CID 87294292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).