[(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate

C97H92F4N6O12 — CID 172989172

About [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate

[(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate (PubChem CID 172989172) has the molecular formula C97H92F4N6O12 and a molecular weight of 1609.82 g/mol. Its IUPAC name is [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate
• PubChem CID: 172989172
• Molecular Formula: C97H92F4N6O12
• Molecular Weight: 1609.82 g/mol
• Exact Mass: 1608.67
• IUPAC Name: [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate
• SMILES: CC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(O[N+](=O)[O-])ccc1-2.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C46H46F4N2O4.C27H26N2O3.C24H20N2O5/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;1-5-14-29-25-12-10-20(18(3)28-32-19(4)30)15-23(25)24-16-21(11-13-26(24)29)27(31)22-9-7-6-8-17(22)2;1-15(27)30-25-23(16-7-5-4-6-8-16)17-9-11-19-20-12-10-18(31-26(28)29)14-22(20)24(2,3)21(19)13-17/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;6-13,15-16H,5,14H2,1-4H3;4-14H,1-3H3/b51-42+;28-18+;25-23+
• InChIKey: MBUYYAJBXVKVRK-OXTSWIAMSA-N
• XLogP: 22.82
• TPSA: 221.58 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.82
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate?

The IUPAC name of [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate (CID 172989172) is [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate.

What is the SMILES notation for [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate?

The canonical SMILES for [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate is CC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(O[N+](=O)[O-])ccc1-2.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate?

The InChIKey is MBUYYAJBXVKVRK-OXTSWIAMSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C27H26N2O3.C24H20N2O5/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;1-5-14-29-25-12-10-20(18(3)28-32-19(4)30)15-23(25)24-16-21(11-13-26(24)29)27(31)22-9-7-6-8-17(22)2;1-15(27)30-25-23(16-7-5-4-6-8-16)17-9-11-19-20-12-10-18(31-26(28)29)14-22(20)24(2,3)21(19)13-17/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;6-13,15-16H,5,14H2,1-4H3;4-14H,1-3H3/b51-42+;28-18+;25-23+.

What are the key properties of [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate?

[(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate has a molecular weight of 1609.82 g/mol, XLogP of 22.82, 26 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]amino] 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-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 172989172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).