2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol

C33H29NO — CID 164680305

IUPAC2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2c(CN=C(c3ccccc3)c3ccccc3)ccc3ccc(C)cc23)c(O)c1
InChIInChI=1S/C33H29NO/c1-22-14-15-25-16-17-28(32(29(25)19-22)31-24(3)18-23(2)20-30(31)35)21-34-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-20,35H,21H2,1-3H3
InChIKeyNHTPHZZESCYQDO-UHFFFAOYSA-N
MW455.60 g/mol
LogP8.18
Rot. Bonds5

About 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol

2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol (PubChem CID 164680305) has the molecular formula C33H29NO and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol
PubChem CID164680305
Molecular FormulaC33H29NO
Molecular Weight455.60 g/mol
Exact Mass455.22
IUPAC Name2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2c(CN=C(c3ccccc3)c3ccccc3)ccc3ccc(C)cc23)c(O)c1
InChIInChI=1S/C33H29NO/c1-22-14-15-25-16-17-28(32(29(25)19-22)31-24(3)18-23(2)20-30(31)35)21-34-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-20,35H,21H2,1-3H3
InChIKeyNHTPHZZESCYQDO-UHFFFAOYSA-N
XLogP8.18
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Naphthalenol, 1-[[(phenylmethyl)imino]methyl]-
CID 511504
(3R)-1,3-dimethyl-5-(p-tolyl)-3,4-dihydroisoquinolin-8-ol
CID 136203767
1-((Benzylidene-amino)-phenyl-methyl)-naphthalen-2-OL
CID 277398
1-((((2-Hydroxy-1-naphthyl)methylene)amino)methyl)-2-naphthol
CID 241061
(3R)-1,3-dimethyl-5-(1-naphthyl)-3,4-dihydroisoquinolin-8-ol
CID 136002509
(3R)-1,3-dimethyl-5-(2-naphthyl)-3,4-dihydroisoquinolin-8-ol
CID 136032579
5-(4-Hydroxy-1-naphthyl)-3,4-dihydroisoquinolin-8-ol
CID 136203744
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyliminomethyl]naphthalen-2-ol
CID 136087061
2-Methyl-2-phenyl-2,3-dihydro-1H-anthra[1,2-d]imidazole-6,11-dione
CID 135908529
1-Spiro[benzo[e]benzimidazole-2,1'-cyclohexane]-5-ylnaphthalen-2-ol
CID 136007883
1-[(E)-{[1-(Adamantan-1-YL)ethyl]imino}methyl]naphthalen-2-OL
CID 2836066
6-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
CID 135529812

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol (CID 164680305) is 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol is Cc1cc(C)c(-c2c(CN=C(c3ccccc3)c3ccccc3)ccc3ccc(C)cc23)c(O)c1.
What is the InChIKey of 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol?
The InChIKey is NHTPHZZESCYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO/c1-22-14-15-25-16-17-28(32(29(25)19-22)31-24(3)18-23(2)20-30(31)35)21-34-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-20,35H,21H2,1-3H3.
What are the key properties of 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol?
2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol has a molecular weight of 455.60 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(benzhydrylideneamino)methyl]-7-methylnaphthalen-1-yl]-3,5-dimethylphenol is sourced from PubChem (CID 164680305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).