[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate

C138H133F13N6O13 — CID 167102115

IUPAC[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)F)cc3OCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(/C(=N/OC(C)=O)c6ccccc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(CCCCCC(CC)Cn7c8ccc(/C(=N/OC(C)=O)c9ccccc9OCC(F)(F)C(F)F)cc8c8cc(C(=O)c9c(C)cc(C)cc9C)c9ccccc9c87)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21
InChIInChI=1S/C138H133F13N6O13/c1-15-19-36-89(16-2)72-155-116-58-53-96(127(154-170-88(14)160)106-55-54-97(164-76-136(143,144)145)68-121(106)167-78-138(149,150)151)67-109(116)112-71-115(99-42-27-30-45-102(99)128(112)155)133(163)124-84(10)63-93(64-85(124)11)40-25-21-23-38-91(18-4)74-157-118-57-52-95(126(153-169-87(13)159)105-48-33-35-50-120(105)166-77-137(146,147)148)66-108(118)111-70-114(100-43-28-31-46-103(100)130(111)157)132(162)123-82(8)61-92(62-83(123)9)39-24-20-22-37-90(17-3)73-156-117-56-51-94(125(152-168-86(12)158)104-47-32-34-49-119(104)165-75-135(141,142)134(139)140)65-107(117)110-69-113(98-41-26-29-44-101(98)129(110)156)131(161)122-80(6)59-79(5)60-81(122)7/h26-35,41-71,89-91,134H,15-25,36-40,72-78H2,1-14H3/b152-125-,153-126-,154-127-
InChIKeyHRJYKZJUCUOMAP-AVZSHFCOSA-N
MW2330.58 g/mol
LogP35.25
Rot. Bonds49

About [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate

[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate (PubChem CID 167102115) has the molecular formula C138H133F13N6O13 and a molecular weight of 2330.58 g/mol. Its IUPAC name is [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate
PubChem CID167102115
Molecular FormulaC138H133F13N6O13
Molecular Weight2330.58 g/mol
Exact Mass2328.97
IUPAC Name[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)F)cc3OCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(/C(=N/OC(C)=O)c6ccccc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(CCCCCC(CC)Cn7c8ccc(/C(=N/OC(C)=O)c9ccccc9OCC(F)(F)C(F)F)cc8c8cc(C(=O)c9c(C)cc(C)cc9C)c9ccccc9c87)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21
InChIInChI=1S/C138H133F13N6O13/c1-15-19-36-89(16-2)72-155-116-58-53-96(127(154-170-88(14)160)106-55-54-97(164-76-136(143,144)145)68-121(106)167-78-138(149,150)151)67-109(116)112-71-115(99-42-27-30-45-102(99)128(112)155)133(163)124-84(10)63-93(64-85(124)11)40-25-21-23-38-91(18-4)74-157-118-57-52-95(126(153-169-87(13)159)105-48-33-35-50-120(105)166-77-137(146,147)148)66-108(118)111-70-114(100-43-28-31-46-103(100)130(111)157)132(162)123-82(8)61-92(62-83(123)9)39-24-20-22-37-90(17-3)73-156-117-56-51-94(125(152-168-86(12)158)104-47-32-34-49-119(104)165-75-135(141,142)134(139)140)65-107(117)110-69-113(98-41-26-29-44-101(98)129(110)156)131(161)122-80(6)59-79(5)60-81(122)7/h26-35,41-71,89-91,134H,15-25,36-40,72-78H2,1-14H3/b152-125-,153-126-,154-127-
InChIKeyHRJYKZJUCUOMAP-AVZSHFCOSA-N
XLogP35.25
TPSA218.90 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.58
LogP ≤ 535.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate (CID 167102115) is [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)F)cc3OCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(/C(=N/OC(C)=O)c6ccccc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(CCCCCC(CC)Cn7c8ccc(/C(=N/OC(C)=O)c9ccccc9OCC(F)(F)C(F)F)cc8c8cc(C(=O)c9c(C)cc(C)cc9C)c9ccccc9c87)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21.
What is the InChIKey of [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate?
The InChIKey is HRJYKZJUCUOMAP-AVZSHFCOSA-N. The full InChI is InChI=1S/C138H133F13N6O13/c1-15-19-36-89(16-2)72-155-116-58-53-96(127(154-170-88(14)160)106-55-54-97(164-76-136(143,144)145)68-121(106)167-78-138(149,150)151)67-109(116)112-71-115(99-42-27-30-45-102(99)128(112)155)133(163)124-84(10)63-93(64-85(124)11)40-25-21-23-38-91(18-4)74-157-118-57-52-95(126(153-169-87(13)159)105-48-33-35-50-120(105)166-77-137(146,147)148)66-108(118)111-70-114(100-43-28-31-46-103(100)130(111)157)132(162)123-82(8)61-92(62-83(123)9)39-24-20-22-37-90(17-3)73-156-117-56-51-94(125(152-168-86(12)158)104-47-32-34-49-119(104)165-75-135(141,142)134(139)140)65-107(117)110-69-113(98-41-26-29-44-101(98)129(110)156)131(161)122-80(6)59-79(5)60-81(122)7/h26-35,41-71,89-91,134H,15-25,36-40,72-78H2,1-14H3/b152-125-,153-126-,154-127-.
What are the key properties of [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate has a molecular weight of 2330.58 g/mol, XLogP of 35.25, 49 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[5-[4-[6-[[5-[4-[6-[[8-[(Z)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-8-[(Z)-N-acetyloxy-C-[2-(2,2,2-trifluoroethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-11-yl]methyl]octyl]-2,6-dimethylbenzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 167102115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).