[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone

C68H58F8N4O6 — CID 90011841

IUPAC[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NO)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NO)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C68H58F8N4O6/c1-9-79-53-23-19-43(31-49(53)51-33-45(21-25-55(51)79)63(81)59-39(5)27-37(3)28-40(59)6)61(77-83)47-15-11-13-17-57(47)85-35-65(69,70)67(73,74)68(75,76)66(71,72)36-86-58-18-14-12-16-48(58)62(78-84)44-20-24-54-50(32-44)52-34-46(22-26-56(52)80(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34,83-84H,9-10,35-36H2,1-8H3
InChIKeyANVQUBKXSCXVLC-UHFFFAOYSA-N
MW1179.22 g/mol
LogP16.71
Rot. Bonds19

About [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone

[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 90011841) has the molecular formula C68H58F8N4O6 and a molecular weight of 1179.22 g/mol. Its IUPAC name is [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID90011841
Molecular FormulaC68H58F8N4O6
Molecular Weight1179.22 g/mol
Exact Mass1178.42
IUPAC Name[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NO)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NO)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C68H58F8N4O6/c1-9-79-53-23-19-43(31-49(53)51-33-45(21-25-55(51)79)63(81)59-39(5)27-37(3)28-40(59)6)61(77-83)47-15-11-13-17-57(47)85-35-65(69,70)67(73,74)68(75,76)66(71,72)36-86-58-18-14-12-16-48(58)62(78-84)44-20-24-54-50(32-44)52-34-46(22-26-56(52)80(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34,83-84H,9-10,35-36H2,1-8H3
InChIKeyANVQUBKXSCXVLC-UHFFFAOYSA-N
XLogP16.71
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.22
LogP ≤ 516.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone (CID 90011841) is [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone is CCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NO)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NO)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21.
What is the InChIKey of [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is ANVQUBKXSCXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58F8N4O6/c1-9-79-53-23-19-43(31-49(53)51-33-45(21-25-55(51)79)63(81)59-39(5)27-37(3)28-40(59)6)61(77-83)47-15-11-13-17-57(47)85-35-65(69,70)67(73,74)68(75,76)66(71,72)36-86-58-18-14-12-16-48(58)62(78-84)44-20-24-54-50(32-44)52-34-46(22-26-56(52)80(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34,83-84H,9-10,35-36H2,1-8H3.
What are the key properties of [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
[9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 1179.22 g/mol, XLogP of 16.71, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-6-[C-[2-[6-[2-[C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-hydroxycarbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-N-hydroxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 90011841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).