2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine

C45H29Cl2N3 — CID 58526510

IUPAC2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESClc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)cc(-c4ccc(-c5ccccc5)cc4)c3)n2)c1
InChIInChI=1S/C45H29Cl2N3/c46-41-26-37(34-20-16-32(17-21-34)30-10-4-1-5-11-30)24-39(28-41)44-48-43(36-14-8-3-9-15-36)49-45(50-44)40-25-38(27-42(47)29-40)35-22-18-33(19-23-35)31-12-6-2-7-13-31/h1-29H
InChIKeyIYNVYIPEKQNSQC-UHFFFAOYSA-N
MW682.65 g/mol
LogP12.85
Rot. Bonds7

About 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine

2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 58526510) has the molecular formula C45H29Cl2N3 and a molecular weight of 682.65 g/mol. Its IUPAC name is 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID58526510
Molecular FormulaC45H29Cl2N3
Molecular Weight682.65 g/mol
Exact Mass681.17
IUPAC Name2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESClc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)cc(-c4ccc(-c5ccccc5)cc4)c3)n2)c1
InChIInChI=1S/C45H29Cl2N3/c46-41-26-37(34-20-16-32(17-21-34)30-10-4-1-5-11-30)24-39(28-41)44-48-43(36-14-8-3-9-15-36)49-45(50-44)40-25-38(27-42(47)29-40)35-22-18-33(19-23-35)31-12-6-2-7-13-31/h1-29H
InChIKeyIYNVYIPEKQNSQC-UHFFFAOYSA-N
XLogP12.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 58526510) is 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine is Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)cc(-c4ccc(-c5ccccc5)cc4)c3)n2)c1.
What is the InChIKey of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is IYNVYIPEKQNSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29Cl2N3/c46-41-26-37(34-20-16-32(17-21-34)30-10-4-1-5-11-30)24-39(28-41)44-48-43(36-14-8-3-9-15-36)49-45(50-44)40-25-38(27-42(47)29-40)35-22-18-33(19-23-35)31-12-6-2-7-13-31/h1-29H.
What are the key properties of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 682.65 g/mol, XLogP of 12.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 58526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).