[(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)

C171H161F8N9O21S2 — CID 172961364

About [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)

[(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate) (PubChem CID 172961364) has the molecular formula C171H161F8N9O21S2 and a molecular weight of 2894.33 g/mol. Its IUPAC name is [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate).

Molecular Properties

• Compound Name: [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)
• PubChem CID: 172961364
• Molecular Formula: C171H161F8N9O21S2
• Molecular Weight: 2894.33 g/mol
• Exact Mass: 2892.11
• IUPAC Name: [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)
• SMILES: C=CC(=O)OC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)c3ccccc3c1n2CCOC(C)=O.CCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(CC(C)N(OC(C)=O)C(C)=O)=N\OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21
• InChI: InChI=1S/2C47H42F4N2O4S.C42H47N3O6.C35H30N2O7/c2*1-4-6-15-30(5-2)27-53-39-23-22-31(25-36(39)37-26-38(33-17-9-10-18-34(33)43(37)53)44(54)32-16-8-7-14-29(32)3)42(52-57-45(55)41-21-13-24-58-41)35-19-11-12-20-40(35)56-28-47(50,51)46(48)49;1-8-10-16-31(9-2)25-44-40-21-20-32(39(43-50-29(6)47)22-27(4)45(28(5)46)51-30(7)48)23-36(40)37-24-38(34-18-13-14-19-35(34)41(37)44)42(49)33-17-12-11-15-26(33)3;1-5-33(40)43-20-31(36-44-23(4)39)24-14-15-32-28(18-24)29-19-30(35(41)25-11-7-6-10-21(25)2)26-12-8-9-13-27(26)34(29)37(32)16-17-42-22(3)38/h2*7-14,16-26,30,46H,4-6,15,27-28H2,1-3H3;11-15,17-21,23-24,27,31H,8-10,16,22,25H2,1-7H3;5-15,18-19H,1,16-17,20H2,2-4H3/b2*52-42+;43-39-;36-31-
• InChIKey: LRARFYCCXPIMKY-DLCRCNLPSA-N
• XLogP: 40.43
• TPSA: 360.31 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2894.33
LogP ≤ 5	40.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)?

The IUPAC name of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate) (CID 172961364) is [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate).

What is the SMILES notation for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)?

The canonical SMILES for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate) is C=CC(=O)OC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)c3ccccc3c1n2CCOC(C)=O.CCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(CC(C)N(OC(C)=O)C(C)=O)=N\OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.

What is the InChIKey of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)?

The InChIKey is LRARFYCCXPIMKY-DLCRCNLPSA-N. The full InChI is InChI=1S/2C47H42F4N2O4S.C42H47N3O6.C35H30N2O7/c2*1-4-6-15-30(5-2)27-53-39-23-22-31(25-36(39)37-26-38(33-17-9-10-18-34(33)43(37)53)44(54)32-16-8-7-14-29(32)3)42(52-57-45(55)41-21-13-24-58-41)35-19-11-12-20-40(35)56-28-47(50,51)46(48)49;1-8-10-16-31(9-2)25-44-40-21-20-32(39(43-50-29(6)47)22-27(4)45(28(5)46)51-30(7)48)23-36(40)37-24-38(34-18-13-14-19-35(34)41(37)44)42(49)33-17-12-11-15-26(33)3;1-5-33(40)43-20-31(36-44-23(4)39)24-14-15-32-28(18-24)29-19-30(35(41)25-11-7-6-10-21(25)2)26-12-8-9-13-27(26)34(29)37(32)16-17-42-22(3)38/h2*7-14,16-26,30,46H,4-6,15,27-28H2,1-3H3;11-15,17-21,23-24,27,31H,8-10,16,22,25H2,1-7H3;5-15,18-19H,1,16-17,20H2,2-4H3/b2*52-42+;43-39-;36-31-.

What are the key properties of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)?

[(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate) has a molecular weight of 2894.33 g/mol, XLogP of 40.43, 55 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate) is sourced from PubChem (CID 172961364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).