N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline

C66H72I2N2 — CID 123543340

IUPACN-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline
SMILESCC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/2C33H36IN/c2*1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)35-33-30(24-13-9-7-10-14-24)19-27(34)20-31(33)25-15-11-8-12-16-25/h2*7-23,35H,1-6H3
InChIKeyMGYSNESQTXQODC-UHFFFAOYSA-N
MW1147.12 g/mol
LogP21.48
Rot. Bonds14

About N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline

N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline (PubChem CID 123543340) has the molecular formula C66H72I2N2 and a molecular weight of 1147.12 g/mol. Its IUPAC name is N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline.

Molecular Properties

Compound NameN-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline
PubChem CID123543340
Molecular FormulaC66H72I2N2
Molecular Weight1147.12 g/mol
Exact Mass1146.38
IUPAC NameN-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline
SMILESCC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/2C33H36IN/c2*1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)35-33-30(24-13-9-7-10-14-24)19-27(34)20-31(33)25-15-11-8-12-16-25/h2*7-23,35H,1-6H3
InChIKeyMGYSNESQTXQODC-UHFFFAOYSA-N
XLogP21.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.12
LogP ≤ 521.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline?
The IUPAC name of N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline (CID 123543340) is N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline.
What is the SMILES notation for N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline?
The canonical SMILES for N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline is CC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(Nc2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline?
The InChIKey is MGYSNESQTXQODC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H36IN/c2*1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)35-33-30(24-13-9-7-10-14-24)19-27(34)20-31(33)25-15-11-8-12-16-25/h2*7-23,35H,1-6H3.
What are the key properties of N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline?
N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline has a molecular weight of 1147.12 g/mol, XLogP of 21.48, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2,6-diphenylphenyl)-2,4,6-tri(propan-2-yl)aniline is sourced from PubChem (CID 123543340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).