1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione

C76H84N2O2 — CID 101499382

IUPAC1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)C(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C76H84N2O2/c1-5-9-13-29-49-75(50-30-14-10-6-2)69-53-57(41-45-65(69)67-47-43-63(55-71(67)75)77(59-33-21-17-22-34-59)60-35-23-18-24-36-60)73(79)74(80)58-42-46-66-68-48-44-64(78(61-37-25-19-26-38-61)62-39-27-20-28-40-62)56-72(68)76(70(66)54-58,51-31-15-11-7-3)52-32-16-12-8-4/h17-28,33-48,53-56H,5-16,29-32,49-52H2,1-4H3
InChIKeyFLVMCHXSKHPQPQ-UHFFFAOYSA-N
MW1057.52 g/mol
LogP22.11
Rot. Bonds29

About 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione

1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione (PubChem CID 101499382) has the molecular formula C76H84N2O2 and a molecular weight of 1057.52 g/mol. Its IUPAC name is 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione
PubChem CID101499382
Molecular FormulaC76H84N2O2
Molecular Weight1057.52 g/mol
Exact Mass1056.65
IUPAC Name1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)C(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C76H84N2O2/c1-5-9-13-29-49-75(50-30-14-10-6-2)69-53-57(41-45-65(69)67-47-43-63(55-71(67)75)77(59-33-21-17-22-34-59)60-35-23-18-24-36-60)73(79)74(80)58-42-46-66-68-48-44-64(78(61-37-25-19-26-38-61)62-39-27-20-28-40-62)56-72(68)76(70(66)54-58,51-31-15-11-7-3)52-32-16-12-8-4/h17-28,33-48,53-56H,5-16,29-32,49-52H2,1-4H3
InChIKeyFLVMCHXSKHPQPQ-UHFFFAOYSA-N
XLogP22.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.52
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione (CID 101499382) is 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione is CCCCCCC1(CCCCCC)c2cc(C(=O)C(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione?
The InChIKey is FLVMCHXSKHPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84N2O2/c1-5-9-13-29-49-75(50-30-14-10-6-2)69-53-57(41-45-65(69)67-47-43-63(55-71(67)75)77(59-33-21-17-22-34-59)60-35-23-18-24-36-60)73(79)74(80)58-42-46-66-68-48-44-64(78(61-37-25-19-26-38-61)62-39-27-20-28-40-62)56-72(68)76(70(66)54-58,51-31-15-11-7-3)52-32-16-12-8-4/h17-28,33-48,53-56H,5-16,29-32,49-52H2,1-4H3.
What are the key properties of 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione?
1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione has a molecular weight of 1057.52 g/mol, XLogP of 22.11, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione is sourced from PubChem (CID 101499382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).