[(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate

C118H112F3N7O11S2 — CID 172989115

About [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate

[(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate (PubChem CID 172989115) has the molecular formula C118H112F3N7O11S2 and a molecular weight of 1925.36 g/mol. Its IUPAC name is [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate
• PubChem CID: 172989115
• Molecular Formula: C118H112F3N7O11S2
• Molecular Weight: 1925.36 g/mol
• Exact Mass: 1923.78
• IUPAC Name: [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccc(OCC(C)(F)C(F)F)cc3)cc2c2cc([N+](=O)[O-])c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3)cc2c2c3sc4ccccc4c(=O)c3c3ccccc3c21.CCCCC(CC)Cn1c2ccc3c(=O)c4ccccc4sc3c2c2cc(/C(=N\OC(C)=O)c3ccccc3C)c3ccccc3c21
• InChI: InChI=1S/C41H38N2O3S.C40H36N2O3S.C37H38F3N3O5/c1-5-7-15-27(6-2)24-43-35-22-21-32-40(45)31-19-12-13-20-36(31)47-41(32)37(35)34-23-33(29-17-10-11-18-30(29)39(34)43)38(42-46-26(4)44)28-16-9-8-14-25(28)3;1-4-6-14-26(5-2)24-42-33-22-21-28(37(41-45-25(3)43)27-15-8-7-9-16-27)23-32(33)35-38(42)30-18-11-10-17-29(30)36-39(44)31-19-12-13-20-34(31)46-40(35)36;1-5-7-10-24(6-2)21-42-32-18-15-26(19-30(32)31-20-33(43(45)46)28-11-8-9-12-29(28)35(31)42)34(41-48-23(3)44)25-13-16-27(17-14-25)47-22-37(4,40)36(38)39/h8-14,16-23,27H,5-7,15,24H2,1-4H3;7-13,15-23,26H,4-6,14,24H2,1-3H3;8-9,11-20,24,36H,5-7,10,21-22H2,1-4H3/b42-38-;41-37-;41-34-
• InChIKey: KVSJUZZIQHDXJI-LQKUQXQVSA-N
• XLogP: 30.48
• TPSA: 217.28 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.36
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate?

The IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate (CID 172989115) is [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate?

The canonical SMILES for [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccc(OCC(C)(F)C(F)F)cc3)cc2c2cc([N+](=O)[O-])c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3)cc2c2c3sc4ccccc4c(=O)c3c3ccccc3c21.CCCCC(CC)Cn1c2ccc3c(=O)c4ccccc4sc3c2c2cc(/C(=N\OC(C)=O)c3ccccc3C)c3ccccc3c21.

What is the InChIKey of [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate?

The InChIKey is KVSJUZZIQHDXJI-LQKUQXQVSA-N. The full InChI is InChI=1S/C41H38N2O3S.C40H36N2O3S.C37H38F3N3O5/c1-5-7-15-27(6-2)24-43-35-22-21-32-40(45)31-19-12-13-20-36(31)47-41(32)37(35)34-23-33(29-17-10-11-18-30(29)39(34)43)38(42-46-26(4)44)28-16-9-8-14-25(28)3;1-4-6-14-26(5-2)24-42-33-22-21-28(37(41-45-25(3)43)27-15-8-7-9-16-27)23-32(33)35-38(42)30-18-11-10-17-29(30)36-39(44)31-19-12-13-20-34(31)46-40(35)36;1-5-7-10-24(6-2)21-42-32-18-15-26(19-30(32)31-20-33(43(45)46)28-11-8-9-12-29(28)35(31)42)34(41-48-23(3)44)25-13-16-27(17-14-25)47-22-37(4,40)36(38)39/h8-14,16-23,27H,5-7,15,24H2,1-4H3;7-13,15-23,26H,4-6,14,24H2,1-3H3;8-9,11-20,24,36H,5-7,10,21-22H2,1-4H3/b42-38-;41-37-;41-34-.

What are the key properties of [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate?

[(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate has a molecular weight of 1925.36 g/mol, XLogP of 30.48, 32 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 172989115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).