1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one

C77H102F3N3O3 — CID 146636684

IUPAC1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
SMILESC=C(/C=C\CC)N(CCCCCCC(=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)C(C)CC
InChIInChI=1S/C77H102F3N3O3/c1-17-19-32-52(4)81(51(3)18-2)44-29-23-20-26-33-65(84)68-71(78)69(66(85)34-27-21-24-30-45-82-61-40-36-53(74(5,6)7)47-57(61)58-48-54(75(8,9)10)37-41-62(58)82)73(80)70(72(68)79)67(86)35-28-22-25-31-46-83-63-42-38-55(76(11,12)13)49-59(63)60-50-56(77(14,15)16)39-43-64(60)83/h19,32,36-43,47-51H,4,17-18,20-31,33-35,44-46H2,1-3,5-16H3/b32-19-
InChIKeyFOMSOMMVYUZZDZ-MZFJOGFUSA-N
MW1174.67 g/mol
LogP21.89
Rot. Bonds29

About 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one

1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one (PubChem CID 146636684) has the molecular formula C77H102F3N3O3 and a molecular weight of 1174.67 g/mol. Its IUPAC name is 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
PubChem CID146636684
Molecular FormulaC77H102F3N3O3
Molecular Weight1174.67 g/mol
Exact Mass1173.79
IUPAC Name1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one
SMILESC=C(/C=C\CC)N(CCCCCCC(=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)C(C)CC
InChIInChI=1S/C77H102F3N3O3/c1-17-19-32-52(4)81(51(3)18-2)44-29-23-20-26-33-65(84)68-71(78)69(66(85)34-27-21-24-30-45-82-61-40-36-53(74(5,6)7)47-57(61)58-48-54(75(8,9)10)37-41-62(58)82)73(80)70(72(68)79)67(86)35-28-22-25-31-46-83-63-42-38-55(76(11,12)13)49-59(63)60-50-56(77(14,15)16)39-43-64(60)83/h19,32,36-43,47-51H,4,17-18,20-31,33-35,44-46H2,1-3,5-16H3/b32-19-
InChIKeyFOMSOMMVYUZZDZ-MZFJOGFUSA-N
XLogP21.89
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.67
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one (CID 146636684) is 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one is C=C(/C=C\CC)N(CCCCCCC(=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)C(C)CC.
What is the InChIKey of 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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 FOMSOMMVYUZZDZ-MZFJOGFUSA-N. The full InChI is InChI=1S/C77H102F3N3O3/c1-17-19-32-52(4)81(51(3)18-2)44-29-23-20-26-33-65(84)68-71(78)69(66(85)34-27-21-24-30-45-82-61-40-36-53(74(5,6)7)47-57(61)58-48-54(75(8,9)10)37-41-62(58)82)73(80)70(72(68)79)67(86)35-28-22-25-31-46-83-63-42-38-55(76(11,12)13)49-59(63)60-50-56(77(14,15)16)39-43-64(60)83/h19,32,36-43,47-51H,4,17-18,20-31,33-35,44-46H2,1-3,5-16H3/b32-19-.
What are the key properties of 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[7-(3,6-ditert-butylcarbazol-9-yl)heptanoyl]-2,4,6-trifluorophenyl]-7-(3,6-ditert-butylcarbazol-9-yl)heptan-1-one?
1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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 1174.67 g/mol, XLogP of 21.89, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[butan-2-yl-[(3Z)-hexa-1,3-dien-2-yl]amino]heptanoyl]-5-[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 146636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).