hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)

C58H48O3 — CID 159676539

IUPAChexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)
SMILESCC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
InChIInChI=1S/C22H12.3C12H12O/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;3*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h1-12H;3*2-9,13H,1H3
InChIKeyMUQZDFBRZUXVHP-UHFFFAOYSA-N
MW793.02 g/mol
LogP15.01
Rot. Bonds3

About hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)

hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) (PubChem CID 159676539) has the molecular formula C58H48O3 and a molecular weight of 793.02 g/mol. Its IUPAC name is hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol).

Molecular Properties

Compound Namehexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)
PubChem CID159676539
Molecular FormulaC58H48O3
Molecular Weight793.02 g/mol
Exact Mass792.36
IUPAC Namehexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)
SMILESCC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
InChIInChI=1S/C22H12.3C12H12O/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;3*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h1-12H;3*2-9,13H,1H3
InChIKeyMUQZDFBRZUXVHP-UHFFFAOYSA-N
XLogP15.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 515.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) with MolForge

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Related Compounds

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benzo[e]pyrene
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benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
CID 161492074
2-propan-2-ylpentacene
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3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
1-naphthalen-2-ylethanethiol
CID 11672816
1-naphthalen-2-ylethanamine
CID 3857145
amino(naphthalen-2-yl)methanol
CID 57110079
hexahelicen-1-ol
CID 102137730
[bis[dimethyl-[(1S)-1-phenylethyl]azanidylsilyl]methyl-dimethylsilyl]-[(1S)-1-phenylethyl]azanide;(1S)-1-naphthalen-2-ylethanol;zirconium(3+)
CID 11468481

Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)?
The IUPAC name of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) (CID 159676539) is hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol).
What is the SMILES notation for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)?
The canonical SMILES for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) is CC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.CC(O)c1ccc2ccccc2c1.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.
What is the InChIKey of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)?
The InChIKey is MUQZDFBRZUXVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12.3C12H12O/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;3*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h1-12H;3*2-9,13H,1H3.
What are the key properties of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)?
hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) has a molecular weight of 793.02 g/mol, XLogP of 15.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol) is sourced from PubChem (CID 159676539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).