4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol

C50H61N7O2 — CID 144849479

IUPAC4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol
SMILESCCCCc1cc(C(CC)CC(C)(C)Oc2nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)n2)ccc1O
InChIInChI=1S/C50H61N7O2/c1-9-11-18-39-33-38(23-32-46(39)58)37(10-2)34-50(7,8)59-49-54-47(56(35(3)4)44-28-24-42(25-29-44)51-40-19-14-12-15-20-40)53-48(55-49)57(36(5)6)45-30-26-43(27-31-45)52-41-21-16-13-17-22-41/h12-17,19-33,35-37,51-52,58H,9-11,18,34H2,1-8H3
InChIKeyQBBPUIIXCIAASC-UHFFFAOYSA-N
MW792.09 g/mol
LogP13.24
Rot. Bonds19

About 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol

4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol (PubChem CID 144849479) has the molecular formula C50H61N7O2 and a molecular weight of 792.09 g/mol. Its IUPAC name is 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol.

Molecular Properties

Compound Name4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol
PubChem CID144849479
Molecular FormulaC50H61N7O2
Molecular Weight792.09 g/mol
Exact Mass791.49
IUPAC Name4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol
SMILESCCCCc1cc(C(CC)CC(C)(C)Oc2nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)n2)ccc1O
InChIInChI=1S/C50H61N7O2/c1-9-11-18-39-33-38(23-32-46(39)58)37(10-2)34-50(7,8)59-49-54-47(56(35(3)4)44-28-24-42(25-29-44)51-40-19-14-12-15-20-40)53-48(55-49)57(36(5)6)45-30-26-43(27-31-45)52-41-21-16-13-17-22-41/h12-17,19-33,35-37,51-52,58H,9-11,18,34H2,1-8H3
InChIKeyQBBPUIIXCIAASC-UHFFFAOYSA-N
XLogP13.24
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.09
LogP ≤ 513.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol?
The IUPAC name of 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol (CID 144849479) is 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol.
What is the SMILES notation for 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol?
The canonical SMILES for 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol is CCCCc1cc(C(CC)CC(C)(C)Oc2nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)nc(N(c3ccc(Nc4ccccc4)cc3)C(C)C)n2)ccc1O.
What is the InChIKey of 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol?
The InChIKey is QBBPUIIXCIAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N7O2/c1-9-11-18-39-33-38(23-32-46(39)58)37(10-2)34-50(7,8)59-49-54-47(56(35(3)4)44-28-24-42(25-29-44)51-40-19-14-12-15-20-40)53-48(55-49)57(36(5)6)45-30-26-43(27-31-45)52-41-21-16-13-17-22-41/h12-17,19-33,35-37,51-52,58H,9-11,18,34H2,1-8H3.
What are the key properties of 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol?
4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol has a molecular weight of 792.09 g/mol, XLogP of 13.24, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol is sourced from PubChem (CID 144849479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).