nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione

C44H32O2 — CID 636069

IUPACnonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione
SMILESO=C1c2cc3c(cc2C(=O)c2cc4c(cc21)-c1ccc(cc1)CCCc1ccc-4cc1)-c1ccc(cc1)CCCc1ccc-3cc1
InChIInChI=1S/C44H32O2/c45-43-39-23-35-31-15-7-27(8-16-31)3-1-4-28-9-17-32(18-10-28)36(35)24-40(39)44(46)42-26-38-34-21-13-30(14-22-34)6-2-5-29-11-19-33(20-12-29)37(38)25-41(42)43/h7-26H,1-6H2
InChIKeyJCYAFNFWJLUIED-UHFFFAOYSA-N
MW592.74 g/mol
LogP10.11
Rot. Bonds

About nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione

nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione (PubChem CID 636069) has the molecular formula C44H32O2 and a molecular weight of 592.74 g/mol. Its IUPAC name is nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione.

Molecular Properties

Compound Namenonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione
PubChem CID636069
Molecular FormulaC44H32O2
Molecular Weight592.74 g/mol
Exact Mass592.24
IUPAC Namenonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione
SMILESO=C1c2cc3c(cc2C(=O)c2cc4c(cc21)-c1ccc(cc1)CCCc1ccc-4cc1)-c1ccc(cc1)CCCc1ccc-3cc1
InChIInChI=1S/C44H32O2/c45-43-39-23-35-31-15-7-27(8-16-31)3-1-4-28-9-17-32(18-10-28)36(35)24-40(39)44(46)42-26-38-34-21-13-30(14-22-34)6-2-5-29-11-19-33(20-12-29)37(38)25-41(42)43/h7-26H,1-6H2
InChIKeyJCYAFNFWJLUIED-UHFFFAOYSA-N
XLogP10.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione?
The IUPAC name of nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione (CID 636069) is nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione.
What is the SMILES notation for nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione?
The canonical SMILES for nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione is O=C1c2cc3c(cc2C(=O)c2cc4c(cc21)-c1ccc(cc1)CCCc1ccc-4cc1)-c1ccc(cc1)CCCc1ccc-3cc1.
What is the InChIKey of nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione?
The InChIKey is JCYAFNFWJLUIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O2/c45-43-39-23-35-31-15-7-27(8-16-31)3-1-4-28-9-17-32(18-10-28)36(35)24-40(39)44(46)42-26-38-34-21-13-30(14-22-34)6-2-5-29-11-19-33(20-12-29)37(38)25-41(42)43/h7-26H,1-6H2.
What are the key properties of nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione?
nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione has a molecular weight of 592.74 g/mol, XLogP of 10.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione is sourced from PubChem (CID 636069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).