CID 159334554

C184H125BBrO6P4Pd — CID 159334554

IUPAC—
SMILESBrc1c2ccccc2c(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)c2ccccc12.O[B]Oc1ccc2oc3ccccc3c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c4ccccc24)cc13
InChIInChI=1S/C56H32O2.C44H25BrO.4C18H15P.C12H8BO3.Pd/c1-2-14-34-32-52-48(29-33(34)13-1)47-31-36(26-28-51(47)58-52)54-40-18-5-9-22-44(40)56(45-23-10-6-19-41(45)54)55-42-20-7-3-16-38(42)53(39-17-4-8-21-43(39)55)35-25-27-50-46(30-35)37-15-11-12-24-49(37)57-50;45-44-35-19-9-7-17-33(35)43(34-18-8-10-20-36(34)44)42-31-15-5-3-13-29(31)41(30-14-4-6-16-32(30)42)28-21-22-39-37(24-28)38-23-26-11-1-2-12-27(26)25-40(38)46-39;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-32H;1-25H;4*1-15H;1-7,14H;
InChIKeyPGFBXRRALVDORF-UHFFFAOYSA-N
MW2753.05 g/mol
LogP45.97
Rot. Bonds19

About CID 159334554

CID 159334554 (PubChem CID 159334554) has the molecular formula C184H125BBrO6P4Pd and a molecular weight of 2753.05 g/mol.

Molecular Properties

Compound NameCID 159334554
PubChem CID159334554
Molecular FormulaC184H125BBrO6P4Pd
Molecular Weight2753.05 g/mol
Exact Mass2749.67
IUPAC Name—
SMILESBrc1c2ccccc2c(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)c2ccccc12.O[B]Oc1ccc2oc3ccccc3c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c4ccccc24)cc13
InChIInChI=1S/C56H32O2.C44H25BrO.4C18H15P.C12H8BO3.Pd/c1-2-14-34-32-52-48(29-33(34)13-1)47-31-36(26-28-51(47)58-52)54-40-18-5-9-22-44(40)56(45-23-10-6-19-41(45)54)55-42-20-7-3-16-38(42)53(39-17-4-8-21-43(39)55)35-25-27-50-46(30-35)37-15-11-12-24-49(37)57-50;45-44-35-19-9-7-17-33(35)43(34-18-8-10-20-36(34)44)42-31-15-5-3-13-29(31)41(30-14-4-6-16-32(30)42)28-21-22-39-37(24-28)38-23-26-11-1-2-12-27(26)25-40(38)46-39;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-32H;1-25H;4*1-15H;1-7,14H;
InChIKeyPGFBXRRALVDORF-UHFFFAOYSA-N
XLogP45.97
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms197
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002753.05
LogP ≤ 545.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
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7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
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Frequently Asked Questions

What is the IUPAC name of CID 159334554?
The IUPAC name of CID 159334554 (CID 159334554) is not available.
What is the SMILES notation for CID 159334554?
The canonical SMILES for CID 159334554 is Brc1c2ccccc2c(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)c2ccccc12.O[B]Oc1ccc2oc3ccccc3c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c4ccccc24)cc13.
What is the InChIKey of CID 159334554?
The InChIKey is PGFBXRRALVDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O2.C44H25BrO.4C18H15P.C12H8BO3.Pd/c1-2-14-34-32-52-48(29-33(34)13-1)47-31-36(26-28-51(47)58-52)54-40-18-5-9-22-44(40)56(45-23-10-6-19-41(45)54)55-42-20-7-3-16-38(42)53(39-17-4-8-21-43(39)55)35-25-27-50-46(30-35)37-15-11-12-24-49(37)57-50;45-44-35-19-9-7-17-33(35)43(34-18-8-10-20-36(34)44)42-31-15-5-3-13-29(31)41(30-14-4-6-16-32(30)42)28-21-22-39-37(24-28)38-23-26-11-1-2-12-27(26)25-40(38)46-39;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-32H;1-25H;4*1-15H;1-7,14H;.
What are the key properties of CID 159334554?
CID 159334554 has a molecular weight of 2753.05 g/mol, XLogP of 45.97, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159334554 is sourced from PubChem (CID 159334554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).