tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium

C45H43N2O5+ — CID 157414256

IUPACtert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium
SMILESCC1=C(c2c(O)cc(N(c3cccc4ccccc34)C(C)(C)C)cc2O)C(=O)C1=C1C(O)=CC(=[N+](c2cccc3ccccc23)C(C)(C)C)C=C1O
InChIInChI=1S/C45H42N2O5/c1-26-39(41-35(48)22-29(23-36(41)49)46(44(2,3)4)33-20-12-16-27-14-8-10-18-31(27)33)43(52)40(26)42-37(50)24-30(25-38(42)51)47(45(5,6)7)34-21-13-17-28-15-9-11-19-32(28)34/h8-25H,1-7H3,(H3,48,49,50,51)/p+1
InChIKeyHHTDOCKHYBFGHG-UHFFFAOYSA-O
MW691.85 g/mol
LogP10.47
Rot. Bonds4

About tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium

tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium (PubChem CID 157414256) has the molecular formula C45H43N2O5+ and a molecular weight of 691.85 g/mol. Its IUPAC name is tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium.

Molecular Properties

Compound Nametert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium
PubChem CID157414256
Molecular FormulaC45H43N2O5+
Molecular Weight691.85 g/mol
Exact Mass691.32
IUPAC Nametert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium
SMILESCC1=C(c2c(O)cc(N(c3cccc4ccccc34)C(C)(C)C)cc2O)C(=O)C1=C1C(O)=CC(=[N+](c2cccc3ccccc23)C(C)(C)C)C=C1O
InChIInChI=1S/C45H42N2O5/c1-26-39(41-35(48)22-29(23-36(41)49)46(44(2,3)4)33-20-12-16-27-14-8-10-18-31(27)33)43(52)40(26)42-37(50)24-30(25-38(42)51)47(45(5,6)7)34-21-13-17-28-15-9-11-19-32(28)34/h8-25H,1-7H3,(H3,48,49,50,51)/p+1
InChIKeyHHTDOCKHYBFGHG-UHFFFAOYSA-O
XLogP10.47
TPSA104.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 165043219
[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 160508006
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-N-naphthalen-1-ylanilino]phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 158930758
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol
CID 21439528
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
CID 155377409
1-hydroxyphenanthrene-3,4-dione
CID 14905308
2-amino-N-ethyl-2-methyl-N-naphthalen-1-ylpropanamide
CID 61265760
1-naphthalen-1-yl-1-sulfamoylurea
CID 174809861
chloromethane;ethane;naphthalen-1-ol
CID 144848699

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium?
The IUPAC name of tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium (CID 157414256) is tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium.
What is the SMILES notation for tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium?
The canonical SMILES for tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium is CC1=C(c2c(O)cc(N(c3cccc4ccccc34)C(C)(C)C)cc2O)C(=O)C1=C1C(O)=CC(=[N+](c2cccc3ccccc23)C(C)(C)C)C=C1O.
What is the InChIKey of tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium?
The InChIKey is HHTDOCKHYBFGHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H42N2O5/c1-26-39(41-35(48)22-29(23-36(41)49)46(44(2,3)4)33-20-12-16-27-14-8-10-18-31(27)33)43(52)40(26)42-37(50)24-30(25-38(42)51)47(45(5,6)7)34-21-13-17-28-15-9-11-19-32(28)34/h8-25H,1-7H3,(H3,48,49,50,51)/p+1.
What are the key properties of tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium?
tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium has a molecular weight of 691.85 g/mol, XLogP of 10.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium is sourced from PubChem (CID 157414256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).