4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate

C45H42O4 — CID 59986121

IUPAC4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate
SMILESO=C(CCC(=O)OC12CC3CC(CC(C3)C1)C2)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C45H42O4/c46-43(17-18-44(47)49-45-26-29-19-30(27-45)21-31(20-29)28-45)48-36(24-41-37-13-5-1-9-32(37)22-33-10-2-6-14-38(33)41)25-42-39-15-7-3-11-34(39)23-35-12-4-8-16-40(35)42/h1-16,22-23,29-31,36H,17-21,24-28H2
InChIKeyMQIHSCMOYMRBIN-UHFFFAOYSA-N
MW646.83 g/mol
LogP10.29
Rot. Bonds9

About 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate

4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate (PubChem CID 59986121) has the molecular formula C45H42O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate.

Molecular Properties

Compound Name4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate
PubChem CID59986121
Molecular FormulaC45H42O4
Molecular Weight646.83 g/mol
Exact Mass646.31
IUPAC Name4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate
SMILESO=C(CCC(=O)OC12CC3CC(CC(C3)C1)C2)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C45H42O4/c46-43(17-18-44(47)49-45-26-29-19-30(27-45)21-31(20-29)28-45)48-36(24-41-37-13-5-1-9-32(37)22-33-10-2-6-14-38(33)41)25-42-39-15-7-3-11-34(39)23-35-12-4-8-16-40(35)42/h1-16,22-23,29-31,36H,17-21,24-28H2
InChIKeyMQIHSCMOYMRBIN-UHFFFAOYSA-N
XLogP10.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate?
The IUPAC name of 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate (CID 59986121) is 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate.
What is the SMILES notation for 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate?
The canonical SMILES for 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate is O=C(CCC(=O)OC12CC3CC(CC(C3)C1)C2)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate?
The InChIKey is MQIHSCMOYMRBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O4/c46-43(17-18-44(47)49-45-26-29-19-30(27-45)21-31(20-29)28-45)48-36(24-41-37-13-5-1-9-32(37)22-33-10-2-6-14-38(33)41)25-42-39-15-7-3-11-34(39)23-35-12-4-8-16-40(35)42/h1-16,22-23,29-31,36H,17-21,24-28H2.
What are the key properties of 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate?
4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate has a molecular weight of 646.83 g/mol, XLogP of 10.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate is sourced from PubChem (CID 59986121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).