(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate

C34H24O2 — CID 135067280

IUPAC(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate
SMILESO=C(OC1=C(c2ccccc2)CCC2=Cc3c(c4ccccc4c4ccccc34)C21)c1ccccc1
InChIInChI=1S/C34H24O2/c35-34(23-13-5-2-6-14-23)36-33-25(22-11-3-1-4-12-22)20-19-24-21-30-28-17-8-7-15-26(28)27-16-9-10-18-29(27)32(30)31(24)33/h1-18,21,31H,19-20H2
InChIKeyQAXNVTRNLNLOKM-UHFFFAOYSA-N
MW464.56 g/mol
LogP8.54
Rot. Bonds3

About (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate

(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate (PubChem CID 135067280) has the molecular formula C34H24O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate.

Molecular Properties

Compound Name(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate
PubChem CID135067280
Molecular FormulaC34H24O2
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate
SMILESO=C(OC1=C(c2ccccc2)CCC2=Cc3c(c4ccccc4c4ccccc34)C21)c1ccccc1
InChIInChI=1S/C34H24O2/c35-34(23-13-5-2-6-14-23)36-33-25(22-11-3-1-4-12-22)20-19-24-21-30-28-17-8-7-15-26(28)27-16-9-10-18-29(27)32(30)31(24)33/h1-18,21,31H,19-20H2
InChIKeyQAXNVTRNLNLOKM-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate?
The IUPAC name of (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate (CID 135067280) is (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate.
What is the SMILES notation for (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate?
The canonical SMILES for (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate is O=C(OC1=C(c2ccccc2)CCC2=Cc3c(c4ccccc4c4ccccc34)C21)c1ccccc1.
What is the InChIKey of (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate?
The InChIKey is QAXNVTRNLNLOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O2/c35-34(23-13-5-2-6-14-23)36-33-25(22-11-3-1-4-12-22)20-19-24-21-30-28-17-8-7-15-26(28)27-16-9-10-18-29(27)32(30)31(24)33/h1-18,21,31H,19-20H2.
What are the key properties of (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate?
(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate has a molecular weight of 464.56 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate is sourced from PubChem (CID 135067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).