pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde

C22H14O — CID 177323935

IUPACpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde
SMILESO=Cc1cccc2c1c1c(c3ccccc32)-c2ccccc2C1
InChIInChI=1S/C22H14O/c23-13-15-7-5-11-18-17-9-3-4-10-19(17)22-16-8-2-1-6-14(16)12-20(22)21(15)18/h1-11,13H,12H2
InChIKeyLRKAUNCLHRTCOS-UHFFFAOYSA-N
MW294.35 g/mol
LogP5.38
Rot. Bonds1

About pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde

pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde (PubChem CID 177323935) has the molecular formula C22H14O and a molecular weight of 294.35 g/mol. Its IUPAC name is pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde.

Molecular Properties

Compound Namepentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde
PubChem CID177323935
Molecular FormulaC22H14O
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Namepentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde
SMILESO=Cc1cccc2c1c1c(c3ccccc32)-c2ccccc2C1
InChIInChI=1S/C22H14O/c23-13-15-7-5-11-18-17-9-3-4-10-19(17)22-16-8-2-1-6-14(16)12-20(22)21(15)18/h1-11,13H,12H2
InChIKeyLRKAUNCLHRTCOS-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde?
The IUPAC name of pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde (CID 177323935) is pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde.
What is the SMILES notation for pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde?
The canonical SMILES for pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde is O=Cc1cccc2c1c1c(c3ccccc32)-c2ccccc2C1.
What is the InChIKey of pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde?
The InChIKey is LRKAUNCLHRTCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O/c23-13-15-7-5-11-18-17-9-3-4-10-19(17)22-16-8-2-1-6-14(16)12-20(22)21(15)18/h1-11,13H,12H2.
What are the key properties of pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde?
pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde has a molecular weight of 294.35 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde is sourced from PubChem (CID 177323935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).