1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione

C35H35IN2O2 — CID 142521055

IUPAC1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
SMILESCCc1cc(C)cc(CC)c1Nc1ccc(Nc2c(CC)cc(I)cc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H35IN2O2/c1-6-21-16-20(5)17-22(7-2)32(21)37-28-14-15-29(38-33-23(8-3)18-25(36)19-24(33)9-4)31-30(28)34(39)26-12-10-11-13-27(26)35(31)40/h10-19,37-38H,6-9H2,1-5H3
InChIKeyZJSJDPIWOYPONZ-UHFFFAOYSA-N
MW642.58 g/mol
LogP9.11
Rot. Bonds8

About 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione

1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione (PubChem CID 142521055) has the molecular formula C35H35IN2O2 and a molecular weight of 642.58 g/mol. Its IUPAC name is 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
PubChem CID142521055
Molecular FormulaC35H35IN2O2
Molecular Weight642.58 g/mol
Exact Mass642.17
IUPAC Name1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
SMILESCCc1cc(C)cc(CC)c1Nc1ccc(Nc2c(CC)cc(I)cc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H35IN2O2/c1-6-21-16-20(5)17-22(7-2)32(21)37-28-14-15-29(38-33-23(8-3)18-25(36)19-24(33)9-4)31-30(28)34(39)26-12-10-11-13-27(26)35(31)40/h10-19,37-38H,6-9H2,1-5H3
InChIKeyZJSJDPIWOYPONZ-UHFFFAOYSA-N
XLogP9.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)-2,6-diethylanilino]anthracene-9,10-dione
CID 151870924
1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide
CID 91444846
1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione
CID 90192979
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
CID 144649233
1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione
CID 118288679
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
1-amino-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 163546715

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione (CID 142521055) is 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione is CCc1cc(C)cc(CC)c1Nc1ccc(Nc2c(CC)cc(I)cc2CC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione?
The InChIKey is ZJSJDPIWOYPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35IN2O2/c1-6-21-16-20(5)17-22(7-2)32(21)37-28-14-15-29(38-33-23(8-3)18-25(36)19-24(33)9-4)31-30(28)34(39)26-12-10-11-13-27(26)35(31)40/h10-19,37-38H,6-9H2,1-5H3.
What are the key properties of 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione?
1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione has a molecular weight of 642.58 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 142521055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).