(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole

C29H27N — CID 11794712

IUPAC(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole
SMILESC[C@]1(c2ccccc2)c2ccccc2[C@@](C)(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H27N/c1-28(24-16-8-4-9-17-24)26-20-12-13-21-27(26)29(2,25-18-10-5-11-19-25)30(28)22-23-14-6-3-7-15-23/h3-21H,22H2,1-2H3/t28-,29+
InChIKeyFUCHATYEIGLHFC-ISILISOKSA-N
MW389.54 g/mol
LogP6.73
Rot. Bonds4

About (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole

(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole (PubChem CID 11794712) has the molecular formula C29H27N and a molecular weight of 389.54 g/mol. Its IUPAC name is (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole.

Molecular Properties

Compound Name(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole
PubChem CID11794712
Molecular FormulaC29H27N
Molecular Weight389.54 g/mol
Exact Mass389.21
IUPAC Name(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole
SMILESC[C@]1(c2ccccc2)c2ccccc2[C@@](C)(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H27N/c1-28(24-16-8-4-9-17-24)26-20-12-13-21-27(26)29(2,25-18-10-5-11-19-25)30(28)22-23-14-6-3-7-15-23/h3-21H,22H2,1-2H3/t28-,29+
InChIKeyFUCHATYEIGLHFC-ISILISOKSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole?
The IUPAC name of (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole (CID 11794712) is (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole.
What is the SMILES notation for (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole?
The canonical SMILES for (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole is C[C@]1(c2ccccc2)c2ccccc2[C@@](C)(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole?
The InChIKey is FUCHATYEIGLHFC-ISILISOKSA-N. The full InChI is InChI=1S/C29H27N/c1-28(24-16-8-4-9-17-24)26-20-12-13-21-27(26)29(2,25-18-10-5-11-19-25)30(28)22-23-14-6-3-7-15-23/h3-21H,22H2,1-2H3/t28-,29+.
What are the key properties of (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole?
(1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole has a molecular weight of 389.54 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-benzyl-1,3-dimethyl-1,3-diphenylisoindole is sourced from PubChem (CID 11794712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).