1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione

C36H29NO3S — CID 177280300

IUPAC1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
SMILESCC(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1
InChIInChI=1S/C36H29NO3S/c1-23(2)25-14-16-26(17-15-25)37-31-12-6-10-29-33(31)35(38)30-11-7-13-32(34(30)36(29)39)41-28-20-18-27(19-21-28)40-22-24-8-4-3-5-9-24/h3-21,23,37H,22H2,1-2H3
InChIKeyCRKLNZUNABNVFM-UHFFFAOYSA-N
MW555.70 g/mol
LogP9.06
Rot. Bonds8

About 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione

1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione (PubChem CID 177280300) has the molecular formula C36H29NO3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
PubChem CID177280300
Molecular FormulaC36H29NO3S
Molecular Weight555.70 g/mol
Exact Mass555.19
IUPAC Name1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
SMILESCC(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1
InChIInChI=1S/C36H29NO3S/c1-23(2)25-14-16-26(17-15-25)37-31-12-6-10-29-33(31)35(38)30-11-7-13-32(34(30)36(29)39)41-28-20-18-27(19-21-28)40-22-24-8-4-3-5-9-24/h3-21,23,37H,22H2,1-2H3
InChIKeyCRKLNZUNABNVFM-UHFFFAOYSA-N
XLogP9.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
CID 171457841
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715341
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
N-(2-methylpropyl)-4-phenylmethoxyaniline
CID 57172587
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
N-methoxy-1-(4-phenylmethoxyphenyl)ethanamine
CID 82707269
N-[6-(4-phenylmethoxyanilino)pyridazin-3-yl]ethanesulfonamide
CID 113049923
methyl N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]carbamate
CID 52688698
2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
CID 162676522

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione?
The IUPAC name of 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione (CID 177280300) is 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione is CC(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione?
The InChIKey is CRKLNZUNABNVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO3S/c1-23(2)25-14-16-26(17-15-25)37-31-12-6-10-29-33(31)35(38)30-11-7-13-32(34(30)36(29)39)41-28-20-18-27(19-21-28)40-22-24-8-4-3-5-9-24/h3-21,23,37H,22H2,1-2H3.
What are the key properties of 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione?
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione has a molecular weight of 555.70 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione is sourced from PubChem (CID 177280300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).