[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol

C42H29N3O4 — CID 155058052

IUPAC[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol
SMILESOc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(O)c6ccccc56)cc4)nc(-c4ccc(C(O)O)cc4)n3)cc2)c2ccccc12
InChIInChI=1S/C42H29N3O4/c46-37-23-21-31(33-5-1-3-7-35(33)37)25-9-13-27(14-10-25)39-43-40(45-41(44-39)29-17-19-30(20-18-29)42(48)49)28-15-11-26(12-16-28)32-22-24-38(47)36-8-4-2-6-34(32)36/h1-24,42,46-49H
InChIKeyPPUZONOYNZAISP-UHFFFAOYSA-N
MW639.71 g/mol
LogP8.91
Rot. Bonds6

About [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol

[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol (PubChem CID 155058052) has the molecular formula C42H29N3O4 and a molecular weight of 639.71 g/mol. Its IUPAC name is [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol
PubChem CID155058052
Molecular FormulaC42H29N3O4
Molecular Weight639.71 g/mol
Exact Mass639.22
IUPAC Name[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol
SMILESOc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(O)c6ccccc56)cc4)nc(-c4ccc(C(O)O)cc4)n3)cc2)c2ccccc12
InChIInChI=1S/C42H29N3O4/c46-37-23-21-31(33-5-1-3-7-35(33)37)25-9-13-27(14-10-25)39-43-40(45-41(44-39)29-17-19-30(20-18-29)42(48)49)28-15-11-26(12-16-28)32-22-24-38(47)36-8-4-2-6-34(32)36/h1-24,42,46-49H
InChIKeyPPUZONOYNZAISP-UHFFFAOYSA-N
XLogP8.91
TPSA119.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-phenyl-6-[4-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171439560
2,4-diphenyl-6-[4-[4-(3,5,6-triphenylpyrazin-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 156562540
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
2,4-bis(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazine
CID 59779624
CID 145327274
CID 145327274
[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]methanimine
CID 166964827
2,4-diphenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 155105161
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168483
1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-ol
CID 156562288
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-(4-bromophenyl)-4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 142724155

Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol?
The IUPAC name of [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol (CID 155058052) is [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol.
What is the SMILES notation for [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol?
The canonical SMILES for [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol is Oc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(O)c6ccccc56)cc4)nc(-c4ccc(C(O)O)cc4)n3)cc2)c2ccccc12.
What is the InChIKey of [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol?
The InChIKey is PPUZONOYNZAISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O4/c46-37-23-21-31(33-5-1-3-7-35(33)37)25-9-13-27(14-10-25)39-43-40(45-41(44-39)29-17-19-30(20-18-29)42(48)49)28-15-11-26(12-16-28)32-22-24-38(47)36-8-4-2-6-34(32)36/h1-24,42,46-49H.
What are the key properties of [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol?
[4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol has a molecular weight of 639.71 g/mol, XLogP of 8.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis[4-(4-hydroxynaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanediol is sourced from PubChem (CID 155058052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).