1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone

C78H52N2O2 — CID 102102276

IUPAC1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone
SMILESCCn1c(-c2ccccc2)c(C(=O)CC2=C=C=C(c3ccccc3)C#CC(c3ccccc3)=C=C=C(CC(=O)c3c(-c4ccccc4)n(CC)c4ccccc34)C#CC(c3ccccc3)=C=C=C(c3ccccc3)C#C2)c2ccccc21
InChIInChI=1S/C78H52N2O2/c1-3-79-71-41-25-23-39-69(71)75(77(79)67-35-19-9-20-36-67)73(81)55-57-43-47-63(59-27-11-5-12-28-59)51-53-65(61-31-15-7-16-32-61)49-45-58(46-50-66(62-33-17-8-18-34-62)54-52-64(48-44-57)60-29-13-6-14-30-60)56-74(82)76-70-40-24-26-42-72(70)80(4-2)78(76)68-37-21-10-22-38-68/h5-42H,3-4,55-56H2,1-2H3
InChIKeyPDNYXQYIEXFLQV-UHFFFAOYSA-N
MW1049.29 g/mol
LogP17.29
Rot. Bonds14

About 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone

1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone (PubChem CID 102102276) has the molecular formula C78H52N2O2 and a molecular weight of 1049.29 g/mol. Its IUPAC name is 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone
PubChem CID102102276
Molecular FormulaC78H52N2O2
Molecular Weight1049.29 g/mol
Exact Mass1048.40
IUPAC Name1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone
SMILESCCn1c(-c2ccccc2)c(C(=O)CC2=C=C=C(c3ccccc3)C#CC(c3ccccc3)=C=C=C(CC(=O)c3c(-c4ccccc4)n(CC)c4ccccc34)C#CC(c3ccccc3)=C=C=C(c3ccccc3)C#C2)c2ccccc21
InChIInChI=1S/C78H52N2O2/c1-3-79-71-41-25-23-39-69(71)75(77(79)67-35-19-9-20-36-67)73(81)55-57-43-47-63(59-27-11-5-12-28-59)51-53-65(61-31-15-7-16-32-61)49-45-58(46-50-66(62-33-17-8-18-34-62)54-52-64(48-44-57)60-29-13-6-14-30-60)56-74(82)76-70-40-24-26-42-72(70)80(4-2)78(76)68-37-21-10-22-38-68/h5-42H,3-4,55-56H2,1-2H3
InChIKeyPDNYXQYIEXFLQV-UHFFFAOYSA-N
XLogP17.29
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.29
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone?
The IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone (CID 102102276) is 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone?
The canonical SMILES for 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone is CCn1c(-c2ccccc2)c(C(=O)CC2=C=C=C(c3ccccc3)C#CC(c3ccccc3)=C=C=C(CC(=O)c3c(-c4ccccc4)n(CC)c4ccccc34)C#CC(c3ccccc3)=C=C=C(c3ccccc3)C#C2)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone?
The InChIKey is PDNYXQYIEXFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N2O2/c1-3-79-71-41-25-23-39-69(71)75(77(79)67-35-19-9-20-36-67)73(81)55-57-43-47-63(59-27-11-5-12-28-59)51-53-65(61-31-15-7-16-32-61)49-45-58(46-50-66(62-33-17-8-18-34-62)54-52-64(48-44-57)60-29-13-6-14-30-60)56-74(82)76-70-40-24-26-42-72(70)80(4-2)78(76)68-37-21-10-22-38-68/h5-42H,3-4,55-56H2,1-2H3.
What are the key properties of 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone?
1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone has a molecular weight of 1049.29 g/mol, XLogP of 17.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone is sourced from PubChem (CID 102102276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).