phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate

C31H22O2 — CID 176879700

IUPACphenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate
SMILESO=C(Oc1ccccc1)C1CC2c3cc4ccccc4cc3C1c1c2ccc2ccccc12
InChIInChI=1S/C31H22O2/c32-31(33-22-11-2-1-3-12-22)28-18-26-24-15-14-19-8-6-7-13-23(19)29(24)30(28)27-17-21-10-5-4-9-20(21)16-25(26)27/h1-17,26,28,30H,18H2
InChIKeyJCCZTLCCVDCMQT-UHFFFAOYSA-N
MW426.52 g/mol
LogP7.20
Rot. Bonds2

About phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate

phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate (PubChem CID 176879700) has the molecular formula C31H22O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate.

Molecular Properties

Compound Namephenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate
PubChem CID176879700
Molecular FormulaC31H22O2
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Namephenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate
SMILESO=C(Oc1ccccc1)C1CC2c3cc4ccccc4cc3C1c1c2ccc2ccccc12
InChIInChI=1S/C31H22O2/c32-31(33-22-11-2-1-3-12-22)28-18-26-24-15-14-19-8-6-7-13-23(19)29(24)30(28)27-17-21-10-5-4-9-20(21)16-25(26)27/h1-17,26,28,30H,18H2
InChIKeyJCCZTLCCVDCMQT-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate?
The IUPAC name of phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate (CID 176879700) is phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate.
What is the SMILES notation for phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate?
The canonical SMILES for phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate is O=C(Oc1ccccc1)C1CC2c3cc4ccccc4cc3C1c1c2ccc2ccccc12.
What is the InChIKey of phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate?
The InChIKey is JCCZTLCCVDCMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2/c32-31(33-22-11-2-1-3-12-22)28-18-26-24-15-14-19-8-6-7-13-23(19)29(24)30(28)27-17-21-10-5-4-9-20(21)16-25(26)27/h1-17,26,28,30H,18H2.
What are the key properties of phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate?
phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate is sourced from PubChem (CID 176879700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).