[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C114H115ClF4N6O10S — CID 172960899

IUPAC[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC1CCCCC1.CCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O4.C37H37ClN2O3S.C31H32N2O3/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-9-26(5-2)24-40-35-18-12-28(34(39-43-25(3)41)20-21-44-31-16-14-30(38)15-17-31)22-32(35)33-23-29(13-19-36(33)40)37(42)27-10-7-6-8-11-27;1-20-9-7-8-12-26(20)31(35)25-14-16-30-28(18-25)27-17-24(21(2)32-36-22(3)34)13-15-29(27)33(30)19-23-10-5-4-6-11-23/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;6-8,10-19,22-23,26H,4-5,9,20-21,24H2,1-3H3;7-9,12-18,23H,4-6,10-11,19H2,1-3H3/b51-42+;39-34+;32-21+
InChIKeyTYBVRQKUCOTIRZ-BBYHUTMCSA-N
MW1872.72 g/mol
LogP29.07
Rot. Bonds34

About [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 172960899) has the molecular formula C114H115ClF4N6O10S and a molecular weight of 1872.72 g/mol. Its IUPAC name is [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID172960899
Molecular FormulaC114H115ClF4N6O10S
Molecular Weight1872.72 g/mol
Exact Mass1870.80
IUPAC Name[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC1CCCCC1.CCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O4.C37H37ClN2O3S.C31H32N2O3/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-9-26(5-2)24-40-35-18-12-28(34(39-43-25(3)41)20-21-44-31-16-14-30(38)15-17-31)22-32(35)33-23-29(13-19-36(33)40)37(42)27-10-7-6-8-11-27;1-20-9-7-8-12-26(20)31(35)25-14-16-30-28(18-25)27-17-24(21(2)32-36-22(3)34)13-15-29(27)33(30)19-23-10-5-4-6-11-23/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;6-8,10-19,22-23,26H,4-5,9,20-21,24H2,1-3H3;7-9,12-18,23H,4-6,10-11,19H2,1-3H3/b51-42+;39-34+;32-21+
InChIKeyTYBVRQKUCOTIRZ-BBYHUTMCSA-N
XLogP29.07
TPSA191.21 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.72
LogP ≤ 529.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 172960899) is [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC1CCCCC1.CCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.
What is the InChIKey of [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is TYBVRQKUCOTIRZ-BBYHUTMCSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C37H37ClN2O3S.C31H32N2O3/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-9-26(5-2)24-40-35-18-12-28(34(39-43-25(3)41)20-21-44-31-16-14-30(38)15-17-31)22-32(35)33-23-29(13-19-36(33)40)37(42)27-10-7-6-8-11-27;1-20-9-7-8-12-26(20)31(35)25-14-16-30-28(18-25)27-17-24(21(2)32-36-22(3)34)13-15-29(27)33(30)19-23-10-5-4-6-11-23/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;6-8,10-19,22-23,26H,4-5,9,20-21,24H2,1-3H3;7-9,12-18,23H,4-6,10-11,19H2,1-3H3/b51-42+;39-34+;32-21+.
What are the key properties of [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 1872.72 g/mol, XLogP of 29.07, 34 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[6-benzoyl-9-(2-ethylpentyl)carbazol-3-yl]-3-(4-chlorophenyl)sulfanylpropylidene]amino] acetate;[(E)-1-[9-(cyclohexylmethyl)-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 172960899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).