(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C51H39N3 — CID 122406491

IUPAC(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(C6=N[C@@H](c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3)cc2)cc1
InChIInChI=1S/C51H39N3/c1-5-15-36(16-6-1)38-27-29-39(30-28-38)47-33-46(37-17-7-2-8-18-37)34-48(35-47)44-25-13-23-42(31-44)43-24-14-26-45(32-43)51-53-49(40-19-9-3-10-20-40)52-50(54-51)41-21-11-4-12-22-41/h1-35,49-50,52H,(H,53,54)/t49-,50?/m0/s1
InChIKeyQHXINQNEKFCTJC-OKFYPZDCSA-N
MW693.89 g/mol
LogP12.36
Rot. Bonds8

About (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 122406491) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID122406491
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(C6=N[C@@H](c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3)cc2)cc1
InChIInChI=1S/C51H39N3/c1-5-15-36(16-6-1)38-27-29-39(30-28-38)47-33-46(37-17-7-2-8-18-37)34-48(35-47)44-25-13-23-42(31-44)43-24-14-26-45(32-43)51-53-49(40-19-9-3-10-20-40)52-50(54-51)41-21-11-4-12-22-41/h1-35,49-50,52H,(H,53,54)/t49-,50?/m0/s1
InChIKeyQHXINQNEKFCTJC-OKFYPZDCSA-N
XLogP12.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 122406491) is (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(C6=N[C@@H](c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3)cc2)cc1.
What is the InChIKey of (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is QHXINQNEKFCTJC-OKFYPZDCSA-N. The full InChI is InChI=1S/C51H39N3/c1-5-15-36(16-6-1)38-27-29-39(30-28-38)47-33-46(37-17-7-2-8-18-37)34-48(35-47)44-25-13-23-42(31-44)43-24-14-26-45(32-43)51-53-49(40-19-9-3-10-20-40)52-50(54-51)41-21-11-4-12-22-41/h1-35,49-50,52H,(H,53,54)/t49-,50?/m0/s1.
What are the key properties of (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
(4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 12.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-diphenyl-6-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 122406491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).