1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine

C27H30N2 — CID 175203205

IUPAC1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])c1c([C@H](C)c2ccccc2)c(C)c(C)c(C)c1[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2/c1-17-18(2)25(20(4)22-12-8-6-9-13-22)27(24(29)16-28)26(19(17)3)21(5)23-14-10-7-11-15-23/h6-16,20-21,28-29H,1-5H3/b28-16+,29-24+/t20-,21-/m1/s1
InChIKeyULCISYCDXQRUEK-KKKJRDNBSA-N
MW382.55 g/mol
LogP6.93
Rot. Bonds6

About 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine

1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine (PubChem CID 175203205) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine.

Molecular Properties

Compound Name1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine
PubChem CID175203205
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])c1c([C@H](C)c2ccccc2)c(C)c(C)c(C)c1[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2/c1-17-18(2)25(20(4)22-12-8-6-9-13-22)27(24(29)16-28)26(19(17)3)21(5)23-14-10-7-11-15-23/h6-16,20-21,28-29H,1-5H3/b28-16+,29-24+/t20-,21-/m1/s1
InChIKeyULCISYCDXQRUEK-KKKJRDNBSA-N
XLogP6.93
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentamethyl-6-(1-phenylethyl)benzene
CID 54426646
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
1,2,4,5-tetrafluoro-3-methyl-6-(1-phenylethyl)benzene
CID 86056294
6-hydroxy-4,5-dimethyl-3-(1-phenylethyl)-1H-pyridin-2-one
CID 20541693
methyl (2R)-2-phenylpropanimidate
CID 92977760
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 2776679
1-pyridin-2-ylethane-1,2-diimine
CID 174501150

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine?
The IUPAC name of 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine (CID 175203205) is 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine.
What is the SMILES notation for 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine?
The canonical SMILES for 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine is [H]/N=C(\C=N\[H])c1c([C@H](C)c2ccccc2)c(C)c(C)c(C)c1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine?
The InChIKey is ULCISYCDXQRUEK-KKKJRDNBSA-N. The full InChI is InChI=1S/C27H30N2/c1-17-18(2)25(20(4)22-12-8-6-9-13-22)27(24(29)16-28)26(19(17)3)21(5)23-14-10-7-11-15-23/h6-16,20-21,28-29H,1-5H3/b28-16+,29-24+/t20-,21-/m1/s1.
What are the key properties of 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine?
1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine has a molecular weight of 382.55 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-trimethyl-2,6-bis[(1R)-1-phenylethyl]phenyl]ethane-1,2-diimine is sourced from PubChem (CID 175203205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).