20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene

C44H26 — CID 102259235

IUPAC20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
SMILESC1=CC=CC(=C2c3cc4c5ccccc5c5ccccc5c4cc3-c3cc4c5ccccc5c5ccccc5c4cc32)C=C1
InChIInChI=1S/C44H26/c1-2-4-14-27(13-3-1)44-42-25-38-34-21-11-7-17-30(34)28-15-5-9-19-32(28)36(38)23-40(42)41-24-37-33-20-10-6-16-29(33)31-18-8-12-22-35(31)39(37)26-43(41)44/h1-26H
InChIKeyNNZFWJGXRPHDMJ-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.07
Rot. Bonds

About 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene

20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene (PubChem CID 102259235) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene.

Molecular Properties

Compound Name20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
PubChem CID102259235
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
SMILESC1=CC=CC(=C2c3cc4c5ccccc5c5ccccc5c4cc3-c3cc4c5ccccc5c5ccccc5c4cc32)C=C1
InChIInChI=1S/C44H26/c1-2-4-14-27(13-3-1)44-42-25-38-34-21-11-7-17-30(34)28-15-5-9-19-32(28)36(38)23-40(42)41-24-37-33-20-10-6-16-29(33)31-18-8-12-22-35(31)39(37)26-43(41)44/h1-26H
InChIKeyNNZFWJGXRPHDMJ-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene?
The IUPAC name of 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene (CID 102259235) is 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene.
What is the SMILES notation for 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene?
The canonical SMILES for 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene is C1=CC=CC(=C2c3cc4c5ccccc5c5ccccc5c4cc3-c3cc4c5ccccc5c5ccccc5c4cc32)C=C1.
What is the InChIKey of 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene?
The InChIKey is NNZFWJGXRPHDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-2-4-14-27(13-3-1)44-42-25-38-34-21-11-7-17-30(34)28-15-5-9-19-32(28)36(38)23-40(42)41-24-37-33-20-10-6-16-29(33)31-18-8-12-22-35(31)39(37)26-43(41)44/h1-26H.
What are the key properties of 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene?
20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene has a molecular weight of 554.69 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 102259235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).