4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol

C35H43N3O2 — CID 135804512

IUPAC4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
SMILESCCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1O
InChIInChI=1S/C35H43N3O2/c1-8-9-10-11-12-25-21-28(30(40)22-29(25)39)33-37-31(23-13-17-26(18-14-23)34(2,3)4)36-32(38-33)24-15-19-27(20-16-24)35(5,6)7/h13-22,39-40H,8-12H2,1-7H3
InChIKeySFZFMJCSZIPXAB-UHFFFAOYSA-N
MW537.75 g/mol
LogP9.00
Rot. Bonds8

About 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol

4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol (PubChem CID 135804512) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
PubChem CID135804512
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Name4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
SMILESCCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1O
InChIInChI=1S/C35H43N3O2/c1-8-9-10-11-12-25-21-28(30(40)22-29(25)39)33-37-31(23-13-17-26(18-14-23)34(2,3)4)36-32(38-33)24-15-19-27(20-16-24)35(5,6)7/h13-22,39-40H,8-12H2,1-7H3
InChIKeySFZFMJCSZIPXAB-UHFFFAOYSA-N
XLogP9.00
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
CID 135740038
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
CID 18676242
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[9-(4-hexylphenyl)-2,7-bis(3-methylpentan-3-yl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine
CID 88941299
2,3-ditert-butyl-4-heptylphenol
CID 141294760
4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol
CID 135247842
5-ethyl-2-(3-hydroxypropyl)-4-(4-nonylphenyl)phenol
CID 155425375
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
N-[4-(4-tert-butylphenyl)phenyl]-4-[4-[4-[N-[4-(4-tert-butylphenyl)phenyl]-4-(4-methylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 171457404

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol?
The IUPAC name of 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol (CID 135804512) is 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol.
What is the SMILES notation for 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol?
The canonical SMILES for 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol is CCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1O.
What is the InChIKey of 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol?
The InChIKey is SFZFMJCSZIPXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-8-9-10-11-12-25-21-28(30(40)22-29(25)39)33-37-31(23-13-17-26(18-14-23)34(2,3)4)36-32(38-33)24-15-19-27(20-16-24)35(5,6)7/h13-22,39-40H,8-12H2,1-7H3.
What are the key properties of 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol?
4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol has a molecular weight of 537.75 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol is sourced from PubChem (CID 135804512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).