2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane

C36H22O — CID 141353663

IUPAC2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane
SMILESc1ccc2cc3cc4cc5c(ccc6cc7cc8cccc(C9CO9)c8cc7cc65)cc4cc3cc2c1
InChIInChI=1S/C36H22O/c1-2-5-22-11-27-16-30-17-34-25(14-29(30)15-26(27)10-21(22)4-1)9-8-24-13-28-12-23-6-3-7-32(36-20-37-36)33(23)18-31(28)19-35(24)34/h1-19,36H,20H2
InChIKeyZICMFKQJCLLRDV-UHFFFAOYSA-N
MW470.57 g/mol
LogP9.83
Rot. Bonds1

About 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane

2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane (PubChem CID 141353663) has the molecular formula C36H22O and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane.

Molecular Properties

Compound Name2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane
PubChem CID141353663
Molecular FormulaC36H22O
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane
SMILESc1ccc2cc3cc4cc5c(ccc6cc7cc8cccc(C9CO9)c8cc7cc65)cc4cc3cc2c1
InChIInChI=1S/C36H22O/c1-2-5-22-11-27-16-30-17-34-25(14-29(30)15-26(27)10-21(22)4-1)9-8-24-13-28-12-23-6-3-7-32(36-20-37-36)33(23)18-31(28)19-35(24)34/h1-19,36H,20H2
InChIKeyZICMFKQJCLLRDV-UHFFFAOYSA-N
XLogP9.83
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane with MolForge

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Related Compounds

2-anthracen-1-yl-1,4-dioxane
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(2R)-2-anthracen-2-yloxirane
CID 129361736
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
(2S)-2-anthracen-9-yloxirane
CID 102063166
2-[3,5,8-tris(oxiran-2-yl)naphthalen-2-yl]oxirane
CID 118013833
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
(2R)-2-naphthalen-2-yloxirane
CID 10877557
2-[[1-(oxiran-2-ylmethyl)anthracen-2-yl]methyl]oxirane
CID 174458994
CID 174412764
CID 174412764
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
pentaphene;perylene
CID 159419403

Frequently Asked Questions

What is the IUPAC name of 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane?
The IUPAC name of 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane (CID 141353663) is 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane.
What is the SMILES notation for 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane?
The canonical SMILES for 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane is c1ccc2cc3cc4cc5c(ccc6cc7cc8cccc(C9CO9)c8cc7cc65)cc4cc3cc2c1.
What is the InChIKey of 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane?
The InChIKey is ZICMFKQJCLLRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O/c1-2-5-22-11-27-16-30-17-34-25(14-29(30)15-26(27)10-21(22)4-1)9-8-24-13-28-12-23-6-3-7-32(36-20-37-36)33(23)18-31(28)19-35(24)34/h1-19,36H,20H2.
What are the key properties of 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane?
2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane has a molecular weight of 470.57 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane is sourced from PubChem (CID 141353663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).