4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one

C43H26O — CID 88865416

IUPAC4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2ccc3c4c2ccc2ccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c5c24)C3=O)c([2H])c1[2H]
InChIInChI=1S/C43H26O/c44-43-38-25-23-34(32-17-9-7-15-30(32)27-11-3-1-4-12-27)36-21-19-29-20-22-37-35(24-26-39(43)42(37)40(29)41(36)38)33-18-10-8-16-31(33)28-13-5-2-6-14-28/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D
InChIKeyUWSBGYBYSGGIFR-QICNJPGCSA-N
MW576.79 g/mol
LogP11.36
Rot. Bonds4

About 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one

4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one (PubChem CID 88865416) has the molecular formula C43H26O and a molecular weight of 576.79 g/mol. Its IUPAC name is 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one.

Molecular Properties

Compound Name4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one
PubChem CID88865416
Molecular FormulaC43H26O
Molecular Weight576.79 g/mol
Exact Mass576.31
IUPAC Name4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2ccc3c4c2ccc2ccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c5c24)C3=O)c([2H])c1[2H]
InChIInChI=1S/C43H26O/c44-43-38-25-23-34(32-17-9-7-15-30(32)27-11-3-1-4-12-27)36-21-19-29-20-22-37-35(24-26-39(43)42(37)40(29)41(36)38)33-18-10-8-16-31(33)28-13-5-2-6-14-28/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D
InChIKeyUWSBGYBYSGGIFR-QICNJPGCSA-N
XLogP11.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one with MolForge

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Related Compounds

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1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
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1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
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1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
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12-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,5,6-tetradeuterio-4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044547
12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
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8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
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1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
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CID 166019672
1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene
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Frequently Asked Questions

What is the IUPAC name of 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one?
The IUPAC name of 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one (CID 88865416) is 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one.
What is the SMILES notation for 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one?
The canonical SMILES for 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2ccc3c4c2ccc2ccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c5c24)C3=O)c([2H])c1[2H].
What is the InChIKey of 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one?
The InChIKey is UWSBGYBYSGGIFR-QICNJPGCSA-N. The full InChI is InChI=1S/C43H26O/c44-43-38-25-23-34(32-17-9-7-15-30(32)27-11-3-1-4-12-27)36-21-19-29-20-22-37-35(24-26-39(43)42(37)40(29)41(36)38)33-18-10-8-16-31(33)28-13-5-2-6-14-28/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D.
What are the key properties of 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one?
4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one has a molecular weight of 576.79 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),9,11,13,15-nonaen-19-one is sourced from PubChem (CID 88865416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).