1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione

C60H68O8 — CID 101100958

IUPAC1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
SMILESCCCCCCCCCOc1c(OCc2ccccc2)c(OCc2ccccc2)cc2c1C(=O)c1cc(OCc3ccccc3)c(OCc3ccccc3)c(OCCCCCCCCC)c1C2=O
InChIInChI=1S/C60H68O8/c1-3-5-7-9-11-13-27-37-63-59-53-49(39-51(65-41-45-29-19-15-20-30-45)57(59)67-43-47-33-23-17-24-34-47)56(62)54-50(55(53)61)40-52(66-42-46-31-21-16-22-32-46)58(68-44-48-35-25-18-26-36-48)60(54)64-38-28-14-12-10-8-6-4-2/h15-26,29-36,39-40H,3-14,27-28,37-38,41-44H2,1-2H3
InChIKeyMCZKGFWEKFMKDO-UHFFFAOYSA-N
MW917.20 g/mol
LogP15.04
Rot. Bonds30

About 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione

1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione (PubChem CID 101100958) has the molecular formula C60H68O8 and a molecular weight of 917.20 g/mol. Its IUPAC name is 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
PubChem CID101100958
Molecular FormulaC60H68O8
Molecular Weight917.20 g/mol
Exact Mass916.49
IUPAC Name1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
SMILESCCCCCCCCCOc1c(OCc2ccccc2)c(OCc2ccccc2)cc2c1C(=O)c1cc(OCc3ccccc3)c(OCc3ccccc3)c(OCCCCCCCCC)c1C2=O
InChIInChI=1S/C60H68O8/c1-3-5-7-9-11-13-27-37-63-59-53-49(39-51(65-41-45-29-19-15-20-30-45)57(59)67-43-47-33-23-17-24-34-47)56(62)54-50(55(53)61)40-52(66-42-46-31-21-16-22-32-46)58(68-44-48-35-25-18-26-36-48)60(54)64-38-28-14-12-10-8-6-4-2/h15-26,29-36,39-40H,3-14,27-28,37-38,41-44H2,1-2H3
InChIKeyMCZKGFWEKFMKDO-UHFFFAOYSA-N
XLogP15.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
CID 102016366
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
CID 102283831
2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
CID 102103950
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
CID 102448963
7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
CID 56649089
4,9,14,19,24-pentaoctoxy-26,28,30,32,34-pentakis(phenylmethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 139095510
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
CID 177473897
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728

Frequently Asked Questions

What is the IUPAC name of 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione?
The IUPAC name of 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione (CID 101100958) is 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione?
The canonical SMILES for 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione is CCCCCCCCCOc1c(OCc2ccccc2)c(OCc2ccccc2)cc2c1C(=O)c1cc(OCc3ccccc3)c(OCc3ccccc3)c(OCCCCCCCCC)c1C2=O.
What is the InChIKey of 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione?
The InChIKey is MCZKGFWEKFMKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68O8/c1-3-5-7-9-11-13-27-37-63-59-53-49(39-51(65-41-45-29-19-15-20-30-45)57(59)67-43-47-33-23-17-24-34-47)56(62)54-50(55(53)61)40-52(66-42-46-31-21-16-22-32-46)58(68-44-48-35-25-18-26-36-48)60(54)64-38-28-14-12-10-8-6-4-2/h15-26,29-36,39-40H,3-14,27-28,37-38,41-44H2,1-2H3.
What are the key properties of 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione?
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione has a molecular weight of 917.20 g/mol, XLogP of 15.04, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione is sourced from PubChem (CID 101100958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).