nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene

C48H40 — CID 135020164

IUPACnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene
SMILESC1=C2CCC(C1)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1=CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C48H40/c1-2-34-4-3-33(1)35-5-7-37(8-6-35)39-13-15-41(16-14-39)43-21-23-45(24-22-43)47-29-31-48(32-30-47)46-27-25-44(26-28-46)42-19-17-40(18-20-42)38-11-9-36(34)10-12-38/h1-13,19,21-32,40-41H,14-18,20H2
InChIKeyQWQWIZXNGLCTRQ-UHFFFAOYSA-N
MW616.85 g/mol
LogP13.37
Rot. Bonds

About nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene

nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene (PubChem CID 135020164) has the molecular formula C48H40 and a molecular weight of 616.85 g/mol. Its IUPAC name is nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene.

Molecular Properties

Compound Namenonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene
PubChem CID135020164
Molecular FormulaC48H40
Molecular Weight616.85 g/mol
Exact Mass616.31
IUPAC Namenonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene
SMILESC1=C2CCC(C1)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1=CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C48H40/c1-2-34-4-3-33(1)35-5-7-37(8-6-35)39-13-15-41(16-14-39)43-21-23-45(24-22-43)47-29-31-48(32-30-47)46-27-25-44(26-28-46)42-19-17-40(18-20-42)38-11-9-36(34)10-12-38/h1-13,19,21-32,40-41H,14-18,20H2
InChIKeyQWQWIZXNGLCTRQ-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene 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[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene?
The IUPAC name of nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene (CID 135020164) is nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene.
What is the SMILES notation for nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene?
The canonical SMILES for nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene is C1=C2CCC(C1)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1=CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1.
What is the InChIKey of nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene?
The InChIKey is QWQWIZXNGLCTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40/c1-2-34-4-3-33(1)35-5-7-37(8-6-35)39-13-15-41(16-14-39)43-21-23-45(24-22-43)47-29-31-48(32-30-47)46-27-25-44(26-28-46)42-19-17-40(18-20-42)38-11-9-36(34)10-12-38/h1-13,19,21-32,40-41H,14-18,20H2.
What are the key properties of nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene?
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene has a molecular weight of 616.85 g/mol, XLogP of 13.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2,6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),18,22,24,26,28,30,33,35,37-icosaene is sourced from PubChem (CID 135020164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).