3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione

C48H28O4 — CID 122226305

IUPAC3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione
SMILESCC(=O)c1ccc(-c2c3c4cccc5c(=O)c6ccccc6c(c(-c6ccc(C(C)=O)cc6)c3c3cccc6c(=O)c7ccccc7c2c63)c54)cc1
InChIInChI=1S/C48H28O4/c1-25(49)27-17-21-29(22-18-27)39-43-31-9-3-5-11-33(31)47(51)37-15-8-14-36(41(37)43)46-40(30-23-19-28(20-24-30)26(2)50)44-32-10-4-6-12-34(32)48(52)38-16-7-13-35(42(38)44)45(39)46/h3-24H,1-2H3
InChIKeyHCHJCMAXMZNPKV-UHFFFAOYSA-N
MW668.75 g/mol
LogP11.09
Rot. Bonds4

About 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione

3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione (PubChem CID 122226305) has the molecular formula C48H28O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione.

Molecular Properties

Compound Name3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione
PubChem CID122226305
Molecular FormulaC48H28O4
Molecular Weight668.75 g/mol
Exact Mass668.20
IUPAC Name3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione
SMILESCC(=O)c1ccc(-c2c3c4cccc5c(=O)c6ccccc6c(c(-c6ccc(C(C)=O)cc6)c3c3cccc6c(=O)c7ccccc7c2c63)c54)cc1
InChIInChI=1S/C48H28O4/c1-25(49)27-17-21-29(22-18-27)39-43-31-9-3-5-11-33(31)47(51)37-15-8-14-36(41(37)43)46-40(30-23-19-28(20-24-30)26(2)50)44-32-10-4-6-12-34(32)48(52)38-16-7-13-35(42(38)44)45(39)46/h3-24H,1-2H3
InChIKeyHCHJCMAXMZNPKV-UHFFFAOYSA-N
XLogP11.09
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione with MolForge

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Related Compounds

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heptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene-3,19-dione
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Frequently Asked Questions

What is the IUPAC name of 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione?
The IUPAC name of 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione (CID 122226305) is 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione.
What is the SMILES notation for 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione?
The canonical SMILES for 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione is CC(=O)c1ccc(-c2c3c4cccc5c(=O)c6ccccc6c(c(-c6ccc(C(C)=O)cc6)c3c3cccc6c(=O)c7ccccc7c2c63)c54)cc1.
What is the InChIKey of 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione?
The InChIKey is HCHJCMAXMZNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O4/c1-25(49)27-17-21-29(22-18-27)39-43-31-9-3-5-11-33(31)47(51)37-15-8-14-36(41(37)43)46-40(30-23-19-28(20-24-30)26(2)50)44-32-10-4-6-12-34(32)48(52)38-16-7-13-35(42(38)44)45(39)46/h3-24H,1-2H3.
What are the key properties of 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione?
3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione has a molecular weight of 668.75 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione is sourced from PubChem (CID 122226305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).