2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C69H53N3 — CID 126628180

IUPAC2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)=NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)N2)CC=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C69H53N3/c1-4-15-48(16-5-1)57-21-10-24-60(43-57)51-31-37-54(38-32-51)67-70-68(55-39-33-52(34-40-55)61-25-13-29-65(46-61)63-27-11-22-58(44-63)49-17-6-2-7-18-49)72-69(71-67)56-41-35-53(36-42-56)62-26-14-30-66(47-62)64-28-12-23-59(45-64)50-19-8-3-9-20-50/h1-37,39-47,54,67-68,70H,38H2,(H,71,72)
InChIKeyKGDUXTNSFYLBDD-UHFFFAOYSA-N
MW924.20 g/mol
LogP16.98
Rot. Bonds11

About 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 126628180) has the molecular formula C69H53N3 and a molecular weight of 924.20 g/mol. Its IUPAC name is 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID126628180
Molecular FormulaC69H53N3
Molecular Weight924.20 g/mol
Exact Mass923.42
IUPAC Name2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)=NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)N2)CC=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C69H53N3/c1-4-15-48(16-5-1)57-21-10-24-60(43-57)51-31-37-54(38-32-51)67-70-68(55-39-33-52(34-40-55)61-25-13-29-65(46-61)63-27-11-22-58(44-63)49-17-6-2-7-18-49)72-69(71-67)56-41-35-53(36-42-56)62-26-14-30-66(47-62)64-28-12-23-59(45-64)50-19-8-3-9-20-50/h1-37,39-47,54,67-68,70H,38H2,(H,71,72)
InChIKeyKGDUXTNSFYLBDD-UHFFFAOYSA-N
XLogP16.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.20
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 126628180) is 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CC(C2NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)=NC(c3ccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc3)N2)CC=C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is KGDUXTNSFYLBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53N3/c1-4-15-48(16-5-1)57-21-10-24-60(43-57)51-31-37-54(38-32-51)67-70-68(55-39-33-52(34-40-55)61-25-13-29-65(46-61)63-27-11-22-58(44-63)49-17-6-2-7-18-49)72-69(71-67)56-41-35-53(36-42-56)62-26-14-30-66(47-62)64-28-12-23-59(45-64)50-19-8-3-9-20-50/h1-37,39-47,54,67-68,70H,38H2,(H,71,72).
What are the key properties of 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 924.20 g/mol, XLogP of 16.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-4,6-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 126628180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).