2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one

C72H88O6 — CID 88664222

IUPAC2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one
SMILESCCCCCC(=O)C(O)[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCC1=C(CCCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)C(=O)C=CC1=O
InChIInChI=1S/C44H56O2.C28H32O4/c1-2-3-4-5-6-12-15-18-24-39-40(42(46)33-32-41(39)45)25-19-16-13-10-8-7-9-11-14-17-21-34-26-27-37-29-28-35-22-20-23-36-30-31-38(34)44(37)43(35)36;1-2-3-7-20-25(29)27(31)26(30)21-32-28(22-14-8-4-9-15-22,23-16-10-5-11-17-23)24-18-12-6-13-19-24/h20,22-23,26-33H,2-19,21,24-25H2,1H3;4-6,8-19,26-27,30-31H,2-3,7,20-21H2,1H3/t;26-,27?/m.0/s1
InChIKeyTZPDRMZQJLFIEQ-QLEJRTTFSA-N
MW1049.49 g/mol
LogP17.82
Rot. Bonds34

About 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one

2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one (PubChem CID 88664222) has the molecular formula C72H88O6 and a molecular weight of 1049.49 g/mol. Its IUPAC name is 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one.

Molecular Properties

Compound Name2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one
PubChem CID88664222
Molecular FormulaC72H88O6
Molecular Weight1049.49 g/mol
Exact Mass1048.66
IUPAC Name2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one
SMILESCCCCCC(=O)C(O)[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCC1=C(CCCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)C(=O)C=CC1=O
InChIInChI=1S/C44H56O2.C28H32O4/c1-2-3-4-5-6-12-15-18-24-39-40(42(46)33-32-41(39)45)25-19-16-13-10-8-7-9-11-14-17-21-34-26-27-37-29-28-35-22-20-23-36-30-31-38(34)44(37)43(35)36;1-2-3-7-20-25(29)27(31)26(30)21-32-28(22-14-8-4-9-15-22,23-16-10-5-11-17-23)24-18-12-6-13-19-24/h20,22-23,26-33H,2-19,21,24-25H2,1H3;4-6,8-19,26-27,30-31H,2-3,7,20-21H2,1H3/t;26-,27?/m.0/s1
InChIKeyTZPDRMZQJLFIEQ-QLEJRTTFSA-N
XLogP17.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.49
LogP ≤ 517.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one?
The IUPAC name of 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one (CID 88664222) is 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one.
What is the SMILES notation for 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one?
The canonical SMILES for 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one is CCCCCC(=O)C(O)[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCC1=C(CCCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)C(=O)C=CC1=O.
What is the InChIKey of 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one?
The InChIKey is TZPDRMZQJLFIEQ-QLEJRTTFSA-N. The full InChI is InChI=1S/C44H56O2.C28H32O4/c1-2-3-4-5-6-12-15-18-24-39-40(42(46)33-32-41(39)45)25-19-16-13-10-8-7-9-11-14-17-21-34-26-27-37-29-28-35-22-20-23-36-30-31-38(34)44(37)43(35)36;1-2-3-7-20-25(29)27(31)26(30)21-32-28(22-14-8-4-9-15-22,23-16-10-5-11-17-23)24-18-12-6-13-19-24/h20,22-23,26-33H,2-19,21,24-25H2,1H3;4-6,8-19,26-27,30-31H,2-3,7,20-21H2,1H3/t;26-,27?/m.0/s1.
What are the key properties of 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one?
2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one has a molecular weight of 1049.49 g/mol, XLogP of 17.82, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one is sourced from PubChem (CID 88664222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).