[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone

C68H56F8N2O6 — CID 90011335

IUPAC[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone
SMILESCCn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)ccc21
InChIInChI=1S/C68H56F8N2O6/c1-9-77-53-23-19-43(31-49(53)51-33-45(21-25-55(51)77)63(81)59-39(5)27-37(3)28-40(59)6)61(79)47-15-11-13-17-57(47)83-35-65(69,70)67(73,74)68(75,76)66(71,72)36-84-58-18-14-12-16-48(58)62(80)44-20-24-54-50(32-44)52-34-46(22-26-56(52)78(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34H,9-10,35-36H2,1-8H3
InChIKeyVWCWPAVPCVDHIU-UHFFFAOYSA-N
MW1149.19 g/mol
LogP16.72
Rot. Bonds19

About [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone

[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone (PubChem CID 90011335) has the molecular formula C68H56F8N2O6 and a molecular weight of 1149.19 g/mol. Its IUPAC name is [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone.

Molecular Properties

Compound Name[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone
PubChem CID90011335
Molecular FormulaC68H56F8N2O6
Molecular Weight1149.19 g/mol
Exact Mass1148.40
IUPAC Name[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone
SMILESCCn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)ccc21
InChIInChI=1S/C68H56F8N2O6/c1-9-77-53-23-19-43(31-49(53)51-33-45(21-25-55(51)77)63(81)59-39(5)27-37(3)28-40(59)6)61(79)47-15-11-13-17-57(47)83-35-65(69,70)67(73,74)68(75,76)66(71,72)36-84-58-18-14-12-16-48(58)62(80)44-20-24-54-50(32-44)52-34-46(22-26-56(52)78(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34H,9-10,35-36H2,1-8H3
InChIKeyVWCWPAVPCVDHIU-UHFFFAOYSA-N
XLogP16.72
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.19
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone?
The IUPAC name of [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone (CID 90011335) is [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone.
What is the SMILES notation for [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone?
The canonical SMILES for [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone is CCn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)ccc21.
What is the InChIKey of [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone?
The InChIKey is VWCWPAVPCVDHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56F8N2O6/c1-9-77-53-23-19-43(31-49(53)51-33-45(21-25-55(51)77)63(81)59-39(5)27-37(3)28-40(59)6)61(79)47-15-11-13-17-57(47)83-35-65(69,70)67(73,74)68(75,76)66(71,72)36-84-58-18-14-12-16-48(58)62(80)44-20-24-54-50(32-44)52-34-46(22-26-56(52)78(54)10-2)64(82)60-41(7)29-38(4)30-42(60)8/h11-34H,9-10,35-36H2,1-8H3.
What are the key properties of [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone?
[2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone has a molecular weight of 1149.19 g/mol, XLogP of 16.72, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[2-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazole-3-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methanone is sourced from PubChem (CID 90011335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).