2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine

C32H20ClIN4 — CID 88562869

IUPAC2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(I)n4)cc3)cc2)n1
InChIInChI=1S/C32H20ClIN4/c33-31-35-27(23-7-3-1-4-8-23)19-28(36-31)25-15-11-21(12-16-25)22-13-17-26(18-14-22)30-20-29(37-32(34)38-30)24-9-5-2-6-10-24/h1-20H
InChIKeyKROVQIIHDIMPAE-UHFFFAOYSA-N
MW622.90 g/mol
LogP8.86
Rot. Bonds5

About 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine

2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine (PubChem CID 88562869) has the molecular formula C32H20ClIN4 and a molecular weight of 622.90 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine
PubChem CID88562869
Molecular FormulaC32H20ClIN4
Molecular Weight622.90 g/mol
Exact Mass622.04
IUPAC Name2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(I)n4)cc3)cc2)n1
InChIInChI=1S/C32H20ClIN4/c33-31-35-27(23-7-3-1-4-8-23)19-28(36-31)25-15-11-21(12-16-25)22-13-17-26(18-14-22)30-20-29(37-32(34)38-30)24-9-5-2-6-10-24/h1-20H
InChIKeyKROVQIIHDIMPAE-UHFFFAOYSA-N
XLogP8.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine (CID 88562869) is 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine is Clc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(I)n4)cc3)cc2)n1.
What is the InChIKey of 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine?
The InChIKey is KROVQIIHDIMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClIN4/c33-31-35-27(23-7-3-1-4-8-23)19-28(36-31)25-15-11-21(12-16-25)22-13-17-26(18-14-22)30-20-29(37-32(34)38-30)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine?
2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine has a molecular weight of 622.90 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 88562869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).