[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone

C42H30N6O3 — CID 102307465

IUPAC[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Nc2nc(Nc3ccc(C(=O)c4ccccc4)cc3)nc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C42H30N6O3/c49-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)43-40-46-41(44-35-24-18-32(19-25-35)38(50)29-12-6-2-7-13-29)48-42(47-40)45-36-26-20-33(21-27-36)39(51)30-14-8-3-9-15-30/h1-27H,(H3,43,44,45,46,47,48)
InChIKeyWHHMIDGCSGYJET-UHFFFAOYSA-N
MW666.74 g/mol
LogP8.80
Rot. Bonds12

About [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone

[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 102307465) has the molecular formula C42H30N6O3 and a molecular weight of 666.74 g/mol. Its IUPAC name is [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
PubChem CID102307465
Molecular FormulaC42H30N6O3
Molecular Weight666.74 g/mol
Exact Mass666.24
IUPAC Name[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Nc2nc(Nc3ccc(C(=O)c4ccccc4)cc3)nc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C42H30N6O3/c49-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)43-40-46-41(44-35-24-18-32(19-25-35)38(50)29-12-6-2-7-13-29)48-42(47-40)45-36-26-20-33(21-27-36)39(51)30-14-8-3-9-15-30/h1-27H,(H3,43,44,45,46,47,48)
InChIKeyWHHMIDGCSGYJET-UHFFFAOYSA-N
XLogP8.80
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (CID 102307465) is [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Nc2nc(Nc3ccc(C(=O)c4ccccc4)cc3)nc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is WHHMIDGCSGYJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6O3/c49-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)43-40-46-41(44-35-24-18-32(19-25-35)38(50)29-12-6-2-7-13-29)48-42(47-40)45-36-26-20-33(21-27-36)39(51)30-14-8-3-9-15-30/h1-27H,(H3,43,44,45,46,47,48).
What are the key properties of [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
[4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 666.74 g/mol, XLogP of 8.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 102307465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).