1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione

C62H56N4O4 — CID 159658247

IUPAC1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
SMILESCCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.Cc1cccc(Nc2ccc(Nc3cccc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C34H34N2O2.C28H22N2O2/c1-3-5-9-23-13-17-25(18-14-23)35-29-21-22-30(36-26-19-15-24(16-20-26)10-6-4-2)32-31(29)33(37)27-11-7-8-12-28(27)34(32)38;1-17-7-5-9-19(15-17)29-23-13-14-24(30-20-10-6-8-18(2)16-20)26-25(23)27(31)21-11-3-4-12-22(21)28(26)32/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3;3-16,29-30H,1-2H3
InChIKeyMSLKWDKHAZCQAM-UHFFFAOYSA-N
MW921.15 g/mol
LogP15.20
Rot. Bonds14

About 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione

1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione (PubChem CID 159658247) has the molecular formula C62H56N4O4 and a molecular weight of 921.15 g/mol. Its IUPAC name is 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
PubChem CID159658247
Molecular FormulaC62H56N4O4
Molecular Weight921.15 g/mol
Exact Mass920.43
IUPAC Name1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
SMILESCCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.Cc1cccc(Nc2ccc(Nc3cccc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C34H34N2O2.C28H22N2O2/c1-3-5-9-23-13-17-25(18-14-23)35-29-21-22-30(36-26-19-15-24(16-20-26)10-6-4-2)32-31(29)33(37)27-11-7-8-12-28(27)34(32)38;1-17-7-5-9-19(15-17)29-23-13-14-24(30-20-10-6-8-18(2)16-20)26-25(23)27(31)21-11-3-4-12-22(21)28(26)32/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3;3-16,29-30H,1-2H3
InChIKeyMSLKWDKHAZCQAM-UHFFFAOYSA-N
XLogP15.20
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.15
LogP ≤ 515.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione (CID 159658247) is 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione is CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.Cc1cccc(Nc2ccc(Nc3cccc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione?
The InChIKey is MSLKWDKHAZCQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O2.C28H22N2O2/c1-3-5-9-23-13-17-25(18-14-23)35-29-21-22-30(36-26-19-15-24(16-20-26)10-6-4-2)32-31(29)33(37)27-11-7-8-12-28(27)34(32)38;1-17-7-5-9-19(15-17)29-23-13-14-24(30-20-10-6-8-18(2)16-20)26-25(23)27(31)21-11-3-4-12-22(21)28(26)32/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3;3-16,29-30H,1-2H3.
What are the key properties of 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione?
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione has a molecular weight of 921.15 g/mol, XLogP of 15.20, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 159658247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).