2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline

C45H36I2N2 — CID 167530634

IUPAC2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline
SMILESCC(C)c1ccc(-c2ccc(-c3cc(-c4c(N)cccc4-c4ccc(I)cc4)cc(-c4c(N)cccc4-c4ccc(I)cc4)c3)cc2)cc1
InChIInChI=1S/C45H36I2N2/c1-28(2)29-9-11-30(12-10-29)31-13-15-32(16-14-31)35-25-36(44-40(5-3-7-42(44)48)33-17-21-38(46)22-18-33)27-37(26-35)45-41(6-4-8-43(45)49)34-19-23-39(47)24-20-34/h3-28H,48-49H2,1-2H3
InChIKeyITXAHIVJBJTMKZ-UHFFFAOYSA-N
MW858.61 g/mol
LogP13.19
Rot. Bonds7

About 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline

2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline (PubChem CID 167530634) has the molecular formula C45H36I2N2 and a molecular weight of 858.61 g/mol. Its IUPAC name is 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline.

Molecular Properties

Compound Name2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline
PubChem CID167530634
Molecular FormulaC45H36I2N2
Molecular Weight858.61 g/mol
Exact Mass858.10
IUPAC Name2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline
SMILESCC(C)c1ccc(-c2ccc(-c3cc(-c4c(N)cccc4-c4ccc(I)cc4)cc(-c4c(N)cccc4-c4ccc(I)cc4)c3)cc2)cc1
InChIInChI=1S/C45H36I2N2/c1-28(2)29-9-11-30(12-10-29)31-13-15-32(16-14-31)35-25-36(44-40(5-3-7-42(44)48)33-17-21-38(46)22-18-33)27-37(26-35)45-41(6-4-8-43(45)49)34-19-23-39(47)24-20-34/h3-28H,48-49H2,1-2H3
InChIKeyITXAHIVJBJTMKZ-UHFFFAOYSA-N
XLogP13.19
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.61
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline?
The IUPAC name of 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline (CID 167530634) is 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline.
What is the SMILES notation for 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline?
The canonical SMILES for 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline is CC(C)c1ccc(-c2ccc(-c3cc(-c4c(N)cccc4-c4ccc(I)cc4)cc(-c4c(N)cccc4-c4ccc(I)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline?
The InChIKey is ITXAHIVJBJTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36I2N2/c1-28(2)29-9-11-30(12-10-29)31-13-15-32(16-14-31)35-25-36(44-40(5-3-7-42(44)48)33-17-21-38(46)22-18-33)27-37(26-35)45-41(6-4-8-43(45)49)34-19-23-39(47)24-20-34/h3-28H,48-49H2,1-2H3.
What are the key properties of 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline?
2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline has a molecular weight of 858.61 g/mol, XLogP of 13.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-6-(4-iodophenyl)phenyl]-5-[4-(4-propan-2-ylphenyl)phenyl]phenyl]-3-(4-iodophenyl)aniline is sourced from PubChem (CID 167530634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).