(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone

C42H52INO2 — CID 161246878

IUPAC(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
SMILESCc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(I)c(C)c1C.Cc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(N)c(C)c1C
InChIInChI=1S/C21H25IO.C21H27NO/c2*1-10-9-18(20(22)17(8)11(10)2)21(23)19-15(6)13(4)12(3)14(5)16(19)7/h9H,1-8H3;9H,22H2,1-8H3
InChIKeyVATFNPSMKCVZCE-UHFFFAOYSA-N
MW729.79 g/mol
LogP10.96
Rot. Bonds4

About (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone

(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone (PubChem CID 161246878) has the molecular formula C42H52INO2 and a molecular weight of 729.79 g/mol. Its IUPAC name is (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone.

Molecular Properties

Compound Name(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
PubChem CID161246878
Molecular FormulaC42H52INO2
Molecular Weight729.79 g/mol
Exact Mass729.30
IUPAC Name(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
SMILESCc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(I)c(C)c1C.Cc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(N)c(C)c1C
InChIInChI=1S/C21H25IO.C21H27NO/c2*1-10-9-18(20(22)17(8)11(10)2)21(23)19-15(6)13(4)12(3)14(5)16(19)7/h9H,1-8H3;9H,22H2,1-8H3
InChIKeyVATFNPSMKCVZCE-UHFFFAOYSA-N
XLogP10.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone?
The IUPAC name of (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone (CID 161246878) is (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone.
What is the SMILES notation for (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone?
The canonical SMILES for (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone is Cc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(I)c(C)c1C.Cc1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(N)c(C)c1C.
What is the InChIKey of (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone?
The InChIKey is VATFNPSMKCVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO.C21H27NO/c2*1-10-9-18(20(22)17(8)11(10)2)21(23)19-15(6)13(4)12(3)14(5)16(19)7/h9H,1-8H3;9H,22H2,1-8H3.
What are the key properties of (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone?
(2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone has a molecular weight of 729.79 g/mol, XLogP of 10.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone;(2-iodo-3,4,5-trimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone is sourced from PubChem (CID 161246878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).