1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione

C46H30O3 — CID 139244729

IUPAC1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione
SMILESO=C1OC(=O)C2C1C1(c3ccccc3)c3ccccc3C2(c2ccccc2)c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1
InChIInChI=1S/C46H30O3/c47-43-41-42(44(48)49-43)46(32-23-11-4-12-24-32)36-28-16-15-27-35(36)45(41,31-21-9-3-10-22-31)39-37(29-17-5-1-6-18-29)33-25-13-14-26-34(33)38(40(39)46)30-19-7-2-8-20-30/h1-28,41-42H
InChIKeyFDUKOGIITGRJDF-UHFFFAOYSA-N
MW630.74 g/mol
LogP9.49
Rot. Bonds4

About 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione

1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione (PubChem CID 139244729) has the molecular formula C46H30O3 and a molecular weight of 630.74 g/mol. Its IUPAC name is 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione.

Molecular Properties

Compound Name1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione
PubChem CID139244729
Molecular FormulaC46H30O3
Molecular Weight630.74 g/mol
Exact Mass630.22
IUPAC Name1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione
SMILESO=C1OC(=O)C2C1C1(c3ccccc3)c3ccccc3C2(c2ccccc2)c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1
InChIInChI=1S/C46H30O3/c47-43-41-42(44(48)49-43)46(32-23-11-4-12-24-32)36-28-16-15-27-35(36)45(41,31-21-9-3-10-22-31)39-37(29-17-5-1-6-18-29)33-25-13-14-26-34(33)38(40(39)46)30-19-7-2-8-20-30/h1-28,41-42H
InChIKeyFDUKOGIITGRJDF-UHFFFAOYSA-N
XLogP9.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione?
The IUPAC name of 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione (CID 139244729) is 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione.
What is the SMILES notation for 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione?
The canonical SMILES for 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione is O=C1OC(=O)C2C1C1(c3ccccc3)c3ccccc3C2(c2ccccc2)c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1.
What is the InChIKey of 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione?
The InChIKey is FDUKOGIITGRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O3/c47-43-41-42(44(48)49-43)46(32-23-11-4-12-24-32)36-28-16-15-27-35(36)45(41,31-21-9-3-10-22-31)39-37(29-17-5-1-6-18-29)33-25-13-14-26-34(33)38(40(39)46)30-19-7-2-8-20-30/h1-28,41-42H.
What are the key properties of 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione?
1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione has a molecular weight of 630.74 g/mol, XLogP of 9.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10,12-tetraphenyl-21-oxahexacyclo[10.6.5.02,11.04,9.013,18.019,23]tricosa-2,4,6,8,10,13,15,17-octaene-20,22-dione is sourced from PubChem (CID 139244729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).