1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione

C44H50N2O2S2 — CID 118288679

IUPAC1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione
SMILESC=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C44H50N2O2S2/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3
InChIKeyGPNQPSBBFUQCSR-UHFFFAOYSA-N
MW703.03 g/mol
LogP13.56
Rot. Bonds16

About 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione

1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione (PubChem CID 118288679) has the molecular formula C44H50N2O2S2 and a molecular weight of 703.03 g/mol. Its IUPAC name is 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione
PubChem CID118288679
Molecular FormulaC44H50N2O2S2
Molecular Weight703.03 g/mol
Exact Mass702.33
IUPAC Name1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione
SMILESC=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C44H50N2O2S2/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3
InChIKeyGPNQPSBBFUQCSR-UHFFFAOYSA-N
XLogP13.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 158750369
1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione
CID 90192979
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
CID 142521055
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 140623537
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide
CID 160611745

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione (CID 118288679) is 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione is C=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione?
The InChIKey is GPNQPSBBFUQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O2S2/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3.
What are the key properties of 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione?
1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione has a molecular weight of 703.03 g/mol, XLogP of 13.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 118288679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).