2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine

C33H42ClN3 — CID 122487885

IUPAC2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3nc(Cl)nc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)n3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C33H42ClN3/c1-28(2)21-15-13-19(17-23(21)30(5,6)32(28,9)10)25-35-26(37-27(34)36-25)20-14-16-22-24(18-20)31(7,8)33(11,12)29(22,3)4/h13-18H,1-12H3
InChIKeyICKUQIWFMXBIEY-UHFFFAOYSA-N
MW516.17 g/mol
LogP9.05
Rot. Bonds2

About 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine

2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine (PubChem CID 122487885) has the molecular formula C33H42ClN3 and a molecular weight of 516.17 g/mol. Its IUPAC name is 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine
PubChem CID122487885
Molecular FormulaC33H42ClN3
Molecular Weight516.17 g/mol
Exact Mass515.31
IUPAC Name2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3nc(Cl)nc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)n3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C33H42ClN3/c1-28(2)21-15-13-19(17-23(21)30(5,6)32(28,9)10)25-35-26(37-27(34)36-25)20-14-16-22-24(18-20)31(7,8)33(11,12)29(22,3)4/h13-18H,1-12H3
InChIKeyICKUQIWFMXBIEY-UHFFFAOYSA-N
XLogP9.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.17
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4,6-dimethylpyrimidine
CID 118857218
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile
CID 118857250
2-(fluoromethyl)-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
CID 90076872
2,4-ditert-butyl-6-[4-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
CID 140826343
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
CID 140826425
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-(2-methylphenyl)-6-phenyl-1,3,5-triazine
CID 118857536
2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
CID 140676999
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium
CID 140826696
2-chloro-4-(9,9-dimethylfluoren-3-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 171439384
2-(1,1,2,2,3,3-hexamethylinden-5-yl)aniline
CID 154982020
2-chloro-4-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 177297066
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium
CID 140826744

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine (CID 122487885) is 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine is CC1(C)c2ccc(-c3nc(Cl)nc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)n3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine?
The InChIKey is ICKUQIWFMXBIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3/c1-28(2)21-15-13-19(17-23(21)30(5,6)32(28,9)10)25-35-26(37-27(34)36-25)20-14-16-22-24(18-20)31(7,8)33(11,12)29(22,3)4/h13-18H,1-12H3.
What are the key properties of 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine?
2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine has a molecular weight of 516.17 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,5-triazine is sourced from PubChem (CID 122487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).