4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde

C35H20O2 — CID 132556510

IUPAC4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)c2ccccc2c2c3oc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C35H20O2/c36-20-21-13-15-22(16-14-21)23-17-18-30-31(19-23)26-9-2-5-11-28(26)33-32-27-10-4-1-7-24(27)25-8-3-6-12-29(25)34(32)37-35(30)33/h1-20H
InChIKeyQUEZRQCYSNSAKU-UHFFFAOYSA-N
MW472.54 g/mol
LogP9.68
Rot. Bonds2

About 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde

4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde (PubChem CID 132556510) has the molecular formula C35H20O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde.

Molecular Properties

Compound Name4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde
PubChem CID132556510
Molecular FormulaC35H20O2
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)c2ccccc2c2c3oc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C35H20O2/c36-20-21-13-15-22(16-14-21)23-17-18-30-31(19-23)26-9-2-5-11-28(26)33-32-27-10-4-1-7-24(27)25-8-3-6-12-29(25)34(32)37-35(30)33/h1-20H
InChIKeyQUEZRQCYSNSAKU-UHFFFAOYSA-N
XLogP9.68
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde?
The IUPAC name of 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde (CID 132556510) is 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde.
What is the SMILES notation for 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde?
The canonical SMILES for 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde is O=Cc1ccc(-c2ccc3c(c2)c2ccccc2c2c3oc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde?
The InChIKey is QUEZRQCYSNSAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20O2/c36-20-21-13-15-22(16-14-21)23-17-18-30-31(19-23)26-9-2-5-11-28(26)33-32-27-10-4-1-7-24(27)25-8-3-6-12-29(25)34(32)37-35(30)33/h1-20H.
What are the key properties of 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde?
4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde has a molecular weight of 472.54 g/mol, XLogP of 9.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaen-11-yl)benzaldehyde is sourced from PubChem (CID 132556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).