4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione

C42H28O2 — CID 88563209

IUPAC4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione
SMILESCc1c2c(c(C)c3c4ccccc4c4ccccc4c13)C(=O)c1c(c(C)c3c4ccccc4c4ccccc4c3c1C)C2=O
InChIInChI=1S/C42H28O2/c1-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)34(33)22(2)38-37(21)41(43)39-23(3)35-31-19-11-7-15-27(31)28-16-8-12-20-32(28)36(35)24(4)40(39)42(38)44/h5-20H,1-4H3
InChIKeyQAJXDCQGNDYKAO-UHFFFAOYSA-N
MW564.68 g/mol
LogP10.61
Rot. Bonds

About 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione

4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione (PubChem CID 88563209) has the molecular formula C42H28O2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione.

Molecular Properties

Compound Name4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione
PubChem CID88563209
Molecular FormulaC42H28O2
Molecular Weight564.68 g/mol
Exact Mass564.21
IUPAC Name4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione
SMILESCc1c2c(c(C)c3c4ccccc4c4ccccc4c13)C(=O)c1c(c(C)c3c4ccccc4c4ccccc4c3c1C)C2=O
InChIInChI=1S/C42H28O2/c1-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)34(33)22(2)38-37(21)41(43)39-23(3)35-31-19-11-7-15-27(31)28-16-8-12-20-32(28)36(35)24(4)40(39)42(38)44/h5-20H,1-4H3
InChIKeyQAJXDCQGNDYKAO-UHFFFAOYSA-N
XLogP10.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione?
The IUPAC name of 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione (CID 88563209) is 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione.
What is the SMILES notation for 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione?
The canonical SMILES for 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione is Cc1c2c(c(C)c3c4ccccc4c4ccccc4c13)C(=O)c1c(c(C)c3c4ccccc4c4ccccc4c3c1C)C2=O.
What is the InChIKey of 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione?
The InChIKey is QAJXDCQGNDYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O2/c1-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)34(33)22(2)38-37(21)41(43)39-23(3)35-31-19-11-7-15-27(31)28-16-8-12-20-32(28)36(35)24(4)40(39)42(38)44/h5-20H,1-4H3.
What are the key properties of 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione?
4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione has a molecular weight of 564.68 g/mol, XLogP of 10.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione is sourced from PubChem (CID 88563209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).