bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate

C46H32O4 — CID 174740152

IUPACbis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate
SMILESO=C(OC1=c2ccc3c(c2CC=C1)CC=c1ccccc1=3)C1(C(=O)OC2=c3ccc4c(c3CC=C2)CC=c2ccccc2=4)C=C2C=CC=C2C1
InChIInChI=1S/C46H32O4/c47-44(49-42-16-6-14-34-38-20-18-28-8-1-3-12-32(28)36(38)22-24-40(34)42)46(26-30-10-5-11-31(30)27-46)45(48)50-43-17-7-15-35-39-21-19-29-9-2-4-13-33(29)37(39)23-25-41(35)43/h1-13,16-19,22-26H,14-15,20-21,27H2
InChIKeyLJZMOJOSQMCLAM-UHFFFAOYSA-N
MW648.76 g/mol
LogP4.97
Rot. Bonds4

About bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate

bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate (PubChem CID 174740152) has the molecular formula C46H32O4 and a molecular weight of 648.76 g/mol. Its IUPAC name is bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namebis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate
PubChem CID174740152
Molecular FormulaC46H32O4
Molecular Weight648.76 g/mol
Exact Mass648.23
IUPAC Namebis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate
SMILESO=C(OC1=c2ccc3c(c2CC=C1)CC=c1ccccc1=3)C1(C(=O)OC2=c3ccc4c(c3CC=C2)CC=c2ccccc2=4)C=C2C=CC=C2C1
InChIInChI=1S/C46H32O4/c47-44(49-42-16-6-14-34-38-20-18-28-8-1-3-12-32(28)36(38)22-24-40(34)42)46(26-30-10-5-11-31(30)27-46)45(48)50-43-17-7-15-35-39-21-19-29-9-2-4-13-33(29)37(39)23-25-41(35)43/h1-13,16-19,22-26H,14-15,20-21,27H2
InChIKeyLJZMOJOSQMCLAM-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.76
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate?
The IUPAC name of bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate (CID 174740152) is bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate is O=C(OC1=c2ccc3c(c2CC=C1)CC=c1ccccc1=3)C1(C(=O)OC2=c3ccc4c(c3CC=C2)CC=c2ccccc2=4)C=C2C=CC=C2C1.
What is the InChIKey of bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate?
The InChIKey is LJZMOJOSQMCLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32O4/c47-44(49-42-16-6-14-34-38-20-18-28-8-1-3-12-32(28)36(38)22-24-40(34)42)46(26-30-10-5-11-31(30)27-46)45(48)50-43-17-7-15-35-39-21-19-29-9-2-4-13-33(29)37(39)23-25-41(35)43/h1-13,16-19,22-26H,14-15,20-21,27H2.
What are the key properties of bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate?
bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate has a molecular weight of 648.76 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 174740152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).