(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione

C128H192N6O8S — CID 161160388

About (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione

(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 161160388) has the molecular formula C128H192N6O8S and a molecular weight of 1975.04 g/mol. Its IUPAC name is (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

• Compound Name: (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione
• PubChem CID: 161160388
• Molecular Formula: C128H192N6O8S
• Molecular Weight: 1975.04 g/mol
• Exact Mass: 1973.45
• IUPAC Name: (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione
• SMILES: CCCCC(CC)CN(CC(CC)CCCC)C1=NC(c2c(C)cc(C)cc2C)=C(/C=C2\C(=O)C(C(C)C(=O)C(C)(C)C)C(=O)C(C)=C2C)C1.CCCCC(CC)CN(CC(CC)CCCC)C1=NC(c2c(C)cc(C)cc2C)=C(/C=C2\C(=O)C(C(CCCC)CCCC)C(=O)C(C)=C2C)C1.CCCCN(CCCC)c1nc(-c2c(C)cccc2C)c(/C=C2\C(=O)C(C(CC)C(=O)C(C)(C)C)C(=O)C(C)=C2C)s1
• InChI: InChI=1S/C47H74N2O2.C45H68N2O3.C36H50N2O3S/c1-12-18-22-37(16-5)30-49(31-38(17-6)23-19-13-2)42-29-40(45(48-42)43-33(8)26-32(7)27-34(43)9)28-41-35(10)36(11)46(50)44(47(41)51)39(24-20-14-3)25-21-15-4;1-14-18-20-34(16-3)26-47(27-35(17-4)21-19-15-2)38-25-36(41(46-38)39-29(6)22-28(5)23-30(39)7)24-37-31(8)32(9)42(48)40(43(37)49)33(10)44(50)45(11,12)13;1-11-14-19-38(20-15-12-2)35-37-31(29-22(4)17-16-18-23(29)5)28(42-35)21-27-24(6)25(7)32(39)30(33(27)40)26(13-3)34(41)36(8,9)10/h26-28,37-39,44H,12-25,29-31H2,1-11H3;22-24,33-35,40H,14-21,25-27H2,1-13H3;16-18,21,26,30H,11-15,19-20H2,1-10H3/b41-28-;37-24-;27-21-
• InChIKey: UPVOINYLDBUFPN-YUTPURSLSA-N
• XLogP: 32.99
• TPSA: 183.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.04
LogP ≤ 5	32.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione?

The IUPAC name of (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione (CID 161160388) is (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione.

What is the SMILES notation for (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione?

The canonical SMILES for (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione is CCCCC(CC)CN(CC(CC)CCCC)C1=NC(c2c(C)cc(C)cc2C)=C(/C=C2\C(=O)C(C(C)C(=O)C(C)(C)C)C(=O)C(C)=C2C)C1.CCCCC(CC)CN(CC(CC)CCCC)C1=NC(c2c(C)cc(C)cc2C)=C(/C=C2\C(=O)C(C(CCCC)CCCC)C(=O)C(C)=C2C)C1.CCCCN(CCCC)c1nc(-c2c(C)cccc2C)c(/C=C2\C(=O)C(C(CC)C(=O)C(C)(C)C)C(=O)C(C)=C2C)s1.

What is the InChIKey of (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione?

The InChIKey is UPVOINYLDBUFPN-YUTPURSLSA-N. The full InChI is InChI=1S/C47H74N2O2.C45H68N2O3.C36H50N2O3S/c1-12-18-22-37(16-5)30-49(31-38(17-6)23-19-13-2)42-29-40(45(48-42)43-33(8)26-32(7)27-34(43)9)28-41-35(10)36(11)46(50)44(47(41)51)39(24-20-14-3)25-21-15-4;1-14-18-20-34(16-3)26-47(27-35(17-4)21-19-15-2)38-25-36(41(46-38)39-29(6)22-28(5)23-30(39)7)24-37-31(8)32(9)42(48)40(43(37)49)33(10)44(50)45(11,12)13;1-11-14-19-38(20-15-12-2)35-37-31(29-22(4)17-16-18-23(29)5)28(42-35)21-27-24(6)25(7)32(39)30(33(27)40)26(13-3)34(41)36(8,9)10/h26-28,37-39,44H,12-25,29-31H2,1-11H3;22-24,33-35,40H,14-21,25-27H2,1-13H3;16-18,21,26,30H,11-15,19-20H2,1-10H3/b41-28-;37-24-;27-21-.

What are the key properties of (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione?

(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 1975.04 g/mol, XLogP of 32.99, 49 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 161160388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).