[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate

C88H82F8N4O8 — CID 123759829

IUPAC[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=O)c5cc6c7cc(C(=NOC(C)=O)c8ccccc8)ccc7n(CC(CC)CCCC)c6c6ccccc56)c(C)c4)cc3C)c3ccccc3c21
InChIInChI=1S/C88H82F8N4O8/c1-9-13-25-57(11-3)49-99-77-41-35-61(79(97-107-55(7)101)59-27-17-15-18-28-59)45-71(77)73-47-75(67-31-21-23-33-69(67)81(73)99)83(103)65-39-37-63(43-53(65)5)105-51-85(89,90)87(93,94)88(95,96)86(91,92)52-106-64-38-40-66(54(6)44-64)84(104)76-48-74-72-46-62(80(98-108-56(8)102)60-29-19-16-20-30-60)36-42-78(72)100(50-58(12-4)26-14-10-2)82(74)70-34-24-22-32-68(70)76/h15-24,27-48,57-58H,9-14,25-26,49-52H2,1-8H3
InChIKeyGFFQSEIZIYCPMX-UHFFFAOYSA-N
MW1475.63 g/mol
LogP22.35
Rot. Bonds31

About [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate

[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate (PubChem CID 123759829) has the molecular formula C88H82F8N4O8 and a molecular weight of 1475.63 g/mol. Its IUPAC name is [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate
PubChem CID123759829
Molecular FormulaC88H82F8N4O8
Molecular Weight1475.63 g/mol
Exact Mass1474.60
IUPAC Name[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=O)c5cc6c7cc(C(=NOC(C)=O)c8ccccc8)ccc7n(CC(CC)CCCC)c6c6ccccc56)c(C)c4)cc3C)c3ccccc3c21
InChIInChI=1S/C88H82F8N4O8/c1-9-13-25-57(11-3)49-99-77-41-35-61(79(97-107-55(7)101)59-27-17-15-18-28-59)45-71(77)73-47-75(67-31-21-23-33-69(67)81(73)99)83(103)65-39-37-63(43-53(65)5)105-51-85(89,90)87(93,94)88(95,96)86(91,92)52-106-64-38-40-66(54(6)44-64)84(104)76-48-74-72-46-62(80(98-108-56(8)102)60-29-19-16-20-30-60)36-42-78(72)100(50-58(12-4)26-14-10-2)82(74)70-34-24-22-32-68(70)76/h15-24,27-48,57-58H,9-14,25-26,49-52H2,1-8H3
InChIKeyGFFQSEIZIYCPMX-UHFFFAOYSA-N
XLogP22.35
TPSA139.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.63
LogP ≤ 522.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate with MolForge

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Related Compounds

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CID 25203955
20-[2-(Benzyloxy)ethoxy]-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
CID 24967374
3-(2-Hydroxyethyl)-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),12,17(22),18,20,23-undecaen-14-one
CID 72199782
dimethyl 4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}isophthalate
CID 18439039
methyl 4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}benzoate
CID 18439048
[(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate
CID 59012240
[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 59012251
13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 66828037
[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594835
[1-[6-[4-[2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate
CID 72489470
[1-[9-Ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 72489479
[1-[6-[4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 72489482

Frequently Asked Questions

What is the IUPAC name of [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate (CID 123759829) is [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=O)c5cc6c7cc(C(=NOC(C)=O)c8ccccc8)ccc7n(CC(CC)CCCC)c6c6ccccc56)c(C)c4)cc3C)c3ccccc3c21.
What is the InChIKey of [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate?
The InChIKey is GFFQSEIZIYCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H82F8N4O8/c1-9-13-25-57(11-3)49-99-77-41-35-61(79(97-107-55(7)101)59-27-17-15-18-28-59)45-71(77)73-47-75(67-31-21-23-33-69(67)81(73)99)83(103)65-39-37-63(43-53(65)5)105-51-85(89,90)87(93,94)88(95,96)86(91,92)52-106-64-38-40-66(54(6)44-64)84(104)76-48-74-72-46-62(80(98-108-56(8)102)60-29-19-16-20-30-60)36-42-78(72)100(50-58(12-4)26-14-10-2)82(74)70-34-24-22-32-68(70)76/h15-24,27-48,57-58H,9-14,25-26,49-52H2,1-8H3.
What are the key properties of [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate?
[[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate has a molecular weight of 1475.63 g/mol, XLogP of 22.35, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-[4-[6-[4-[8-(N-acetyloxy-C-phenylcarbonimidoyl)-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3-methylphenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]-2-methylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 123759829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).