CID 155784997

C47H23B2N5O4Pt2-6 — CID 155784997

IUPAC—
SMILESCn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cccn2)ccc1O3.[Pt].[Pt]
InChIInChI=1S/C47H23B2N5O4.2Pt/c1-52-27-30(28-10-14-38-33(22-28)48-35-25-31(53-20-4-18-50-53)12-16-40(35)57-44-8-2-6-42(55-38)46(44)48)24-37(52)29-11-15-39-34(23-29)49-36-26-32(54-21-5-19-51-54)13-17-41(36)58-45-9-3-7-43(56-39)47(45)49;;/h2-21H,1H3;;/q-6;;
InChIKeyUKUWFQYLRYZHPZ-UHFFFAOYSA-N
MW1133.51 g/mol
LogP4.98
Rot. Bonds4

About CID 155784997

CID 155784997 (PubChem CID 155784997) has the molecular formula C47H23B2N5O4Pt2-6 and a molecular weight of 1133.51 g/mol.

Molecular Properties

Compound NameCID 155784997
PubChem CID155784997
Molecular FormulaC47H23B2N5O4Pt2-6
Molecular Weight1133.51 g/mol
Exact Mass1133.13
IUPAC Name—
SMILESCn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cccn2)ccc1O3.[Pt].[Pt]
InChIInChI=1S/C47H23B2N5O4.2Pt/c1-52-27-30(28-10-14-38-33(22-28)48-35-25-31(53-20-4-18-50-53)12-16-40(35)57-44-8-2-6-42(55-38)46(44)48)24-37(52)29-11-15-39-34(23-29)49-36-26-32(54-21-5-19-51-54)13-17-41(36)58-45-9-3-7-43(56-39)47(45)49;;/h2-21H,1H3;;/q-6;;
InChIKeyUKUWFQYLRYZHPZ-UHFFFAOYSA-N
XLogP4.98
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001133.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155784997?
The IUPAC name of CID 155784997 (CID 155784997) is not available.
What is the SMILES notation for CID 155784997?
The canonical SMILES for CID 155784997 is Cn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cccn2)ccc1O3.[Pt].[Pt].
What is the InChIKey of CID 155784997?
The InChIKey is UKUWFQYLRYZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23B2N5O4.2Pt/c1-52-27-30(28-10-14-38-33(22-28)48-35-25-31(53-20-4-18-50-53)12-16-40(35)57-44-8-2-6-42(55-38)46(44)48)24-37(52)29-11-15-39-34(23-29)49-36-26-32(54-21-5-19-51-54)13-17-41(36)58-45-9-3-7-43(56-39)47(45)49;;/h2-21H,1H3;;/q-6;;.
What are the key properties of CID 155784997?
CID 155784997 has a molecular weight of 1133.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155784997 is sourced from PubChem (CID 155784997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).