1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one

C87H108F3N3O3 — CID 146635992

IUPAC1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)c1c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1F
InChIInChI=1S/C87H108F3N3O3/c1-82(2,3)55-34-40-67-61(49-55)62-50-56(83(4,5)6)35-41-68(62)91(67)46-28-22-19-25-31-73(94)76-79(88)77(74(95)32-26-20-23-29-47-92-69-42-36-57(84(7,8)9)51-63(69)64-52-58(85(10,11)12)37-43-70(64)92)81(90)78(80(76)89)75(96)33-27-21-24-30-48-93-71-44-38-59(86(13,14)15)53-65(71)66-54-60(87(16,17)18)39-45-72(66)93/h34-45,49-54H,19-33,46-48H2,1-18H3
InChIKeyOXPFCAKYBBYTAE-UHFFFAOYSA-N
MW1300.83 g/mol
LogP24.71
Rot. Bonds24

About 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one

1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one (PubChem CID 146635992) has the molecular formula C87H108F3N3O3 and a molecular weight of 1300.83 g/mol. Its IUPAC name is 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
PubChem CID146635992
Molecular FormulaC87H108F3N3O3
Molecular Weight1300.83 g/mol
Exact Mass1299.83
IUPAC Name1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)c1c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1F
InChIInChI=1S/C87H108F3N3O3/c1-82(2,3)55-34-40-67-61(49-55)62-50-56(83(4,5)6)35-41-68(62)91(67)46-28-22-19-25-31-73(94)76-79(88)77(74(95)32-26-20-23-29-47-92-69-42-36-57(84(7,8)9)51-63(69)64-52-58(85(10,11)12)37-43-70(64)92)81(90)78(80(76)89)75(96)33-27-21-24-30-48-93-71-44-38-59(86(13,14)15)53-65(71)66-54-60(87(16,17)18)39-45-72(66)93/h34-45,49-54H,19-33,46-48H2,1-18H3
InChIKeyOXPFCAKYBBYTAE-UHFFFAOYSA-N
XLogP24.71
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.83
LogP ≤ 524.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one?
The IUPAC name of 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one (CID 146635992) is 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one.
What is the SMILES notation for 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one?
The canonical SMILES for 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)c1c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(F)c(C(=O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1F.
What is the InChIKey of 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one?
The InChIKey is OXPFCAKYBBYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H108F3N3O3/c1-82(2,3)55-34-40-67-61(49-55)62-50-56(83(4,5)6)35-41-68(62)91(67)46-28-22-19-25-31-73(94)76-79(88)77(74(95)32-26-20-23-29-47-92-69-42-36-57(84(7,8)9)51-63(69)64-52-58(85(10,11)12)37-43-70(64)92)81(90)78(80(76)89)75(96)33-27-21-24-30-48-93-71-44-38-59(86(13,14)15)53-65(71)66-54-60(87(16,17)18)39-45-72(66)93/h34-45,49-54H,19-33,46-48H2,1-18H3.
What are the key properties of 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one?
1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one has a molecular weight of 1300.83 g/mol, XLogP of 24.71, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one is sourced from PubChem (CID 146635992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).