(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene

C45H34O2 — CID 143290750

IUPAC(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene
SMILESCC/C=C1\C=C/COc2ccccc2Oc2ccc(cc2)-c2ccccc2-c2c3ccccc3c(c3ccccc23)-c2ccccc21
InChIInChI=1S/C45H34O2/c1-2-14-31-15-13-30-46-42-24-11-12-25-43(42)47-33-28-26-32(27-29-33)35-17-4-6-19-37(35)45-40-22-9-7-20-38(40)44(36-18-5-3-16-34(31)36)39-21-8-10-23-41(39)45/h3-29H,2,30H2,1H3/b15-13-,31-14+
InChIKeyVYKVTGGVOWGEAY-BPTKJJRLSA-N
MW606.77 g/mol
LogP12.53
Rot. Bonds1

About (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene

(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene (PubChem CID 143290750) has the molecular formula C45H34O2 and a molecular weight of 606.77 g/mol. Its IUPAC name is (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene.

Molecular Properties

Compound Name(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene
PubChem CID143290750
Molecular FormulaC45H34O2
Molecular Weight606.77 g/mol
Exact Mass606.26
IUPAC Name(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene
SMILESCC/C=C1\C=C/COc2ccccc2Oc2ccc(cc2)-c2ccccc2-c2c3ccccc3c(c3ccccc23)-c2ccccc21
InChIInChI=1S/C45H34O2/c1-2-14-31-15-13-30-46-42-24-11-12-25-43(42)47-33-28-26-32(27-29-33)35-17-4-6-19-37(35)45-40-22-9-7-20-38(40)44(36-18-5-3-16-34(31)36)39-21-8-10-23-41(39)45/h3-29H,2,30H2,1H3/b15-13-,31-14+
InChIKeyVYKVTGGVOWGEAY-BPTKJJRLSA-N
XLogP12.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene?
The IUPAC name of (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene (CID 143290750) is (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene.
What is the SMILES notation for (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene?
The canonical SMILES for (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene is CC/C=C1\C=C/COc2ccccc2Oc2ccc(cc2)-c2ccccc2-c2c3ccccc3c(c3ccccc23)-c2ccccc21.
What is the InChIKey of (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene?
The InChIKey is VYKVTGGVOWGEAY-BPTKJJRLSA-N. The full InChI is InChI=1S/C45H34O2/c1-2-14-31-15-13-30-46-42-24-11-12-25-43(42)47-33-28-26-32(27-29-33)35-17-4-6-19-37(35)45-40-22-9-7-20-38(40)44(36-18-5-3-16-34(31)36)39-21-8-10-23-41(39)45/h3-29H,2,30H2,1H3/b15-13-,31-14+.
What are the key properties of (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene?
(21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene has a molecular weight of 606.77 g/mol, XLogP of 12.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (21Z,23E)-23-propylidene-12,19-dioxaoctacyclo[28.6.6.28,11.02,7.013,18.024,29.031,36.037,42]tetratetraconta-1(37),2,4,6,8(44),9,11(43),13,15,17,21,24,26,28,30(42),31,33,35,38,40-icosaene is sourced from PubChem (CID 143290750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).