(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium

C33H37IN+ — CID 140662144

IUPAC(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium
SMILESCC(C)c1cc(C(C)C)c([NH2+]c2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C33H36IN/c1-21(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/h7-23,35H,1-6H3/p+1
InChIKeyNVZLELQCSJNVMF-UHFFFAOYSA-O
MW574.57 g/mol
LogP9.52
Rot. Bonds7

About (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium

(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium (PubChem CID 140662144) has the molecular formula C33H37IN+ and a molecular weight of 574.57 g/mol. Its IUPAC name is (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium.

Molecular Properties

Compound Name(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium
PubChem CID140662144
Molecular FormulaC33H37IN+
Molecular Weight574.57 g/mol
Exact Mass574.20
IUPAC Name(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium
SMILESCC(C)c1cc(C(C)C)c([NH2+]c2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C33H36IN/c1-21(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/h7-23,35H,1-6H3/p+1
InChIKeyNVZLELQCSJNVMF-UHFFFAOYSA-O
XLogP9.52
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium?
The IUPAC name of (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium (CID 140662144) is (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium.
What is the SMILES notation for (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium?
The canonical SMILES for (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium is CC(C)c1cc(C(C)C)c([NH2+]c2c(-c3ccccc3)cc(I)cc2-c2ccccc2)c(C(C)C)c1.
What is the InChIKey of (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium?
The InChIKey is NVZLELQCSJNVMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36IN/c1-21(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/h7-23,35H,1-6H3/p+1.
What are the key properties of (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium?
(4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium has a molecular weight of 574.57 g/mol, XLogP of 9.52, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2,6-diphenylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]azanium is sourced from PubChem (CID 140662144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).