CID 155784861

C56H28B2N4O5Pt2+2 — CID 155784861

IUPAC—
SMILESC[n+]1[c-]n(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]oc(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c8ccccc86)ccc5O7)[c-]3)ccc2O4)c2ccccc21.[Pt+4].[Pt+4]
InChIInChI=1S/C56H28B2N4O5.2Pt/c1-59-31-61(44-11-5-3-9-42(44)59)36-19-23-48-40(28-36)57-38-25-33(17-21-46(38)64-50-13-7-15-52(66-48)55(50)57)35-27-54(63-30-35)34-18-22-47-39(26-34)58-41-29-37(62-32-60(2)43-10-4-6-12-45(43)62)20-24-49(41)67-53-16-8-14-51(65-47)56(53)58;;/h3-24H,1-2H3;;/q-6;2*+4
InChIKeyCWYMHGOHZGVXKW-UHFFFAOYSA-N
MW1248.64 g/mol
LogP6.00
Rot. Bonds4

About CID 155784861

CID 155784861 (PubChem CID 155784861) has the molecular formula C56H28B2N4O5Pt2+2 and a molecular weight of 1248.64 g/mol.

Molecular Properties

Compound NameCID 155784861
PubChem CID155784861
Molecular FormulaC56H28B2N4O5Pt2+2
Molecular Weight1248.64 g/mol
Exact Mass1248.15
IUPAC Name—
SMILESC[n+]1[c-]n(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]oc(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c8ccccc86)ccc5O7)[c-]3)ccc2O4)c2ccccc21.[Pt+4].[Pt+4]
InChIInChI=1S/C56H28B2N4O5.2Pt/c1-59-31-61(44-11-5-3-9-42(44)59)36-19-23-48-40(28-36)57-38-25-33(17-21-46(38)64-50-13-7-15-52(66-48)55(50)57)35-27-54(63-30-35)34-18-22-47-39(26-34)58-41-29-37(62-32-60(2)43-10-4-6-12-45(43)62)20-24-49(41)67-53-16-8-14-51(65-47)56(53)58;;/h3-24H,1-2H3;;/q-6;2*+4
InChIKeyCWYMHGOHZGVXKW-UHFFFAOYSA-N
XLogP6.00
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 155784891
CID 155784891
CID 155784997
CID 155784997
CID 155784848
CID 155784848
CID 171732630
CID 171732630
CID 155784889
CID 155784889
CID 155784896
CID 155784896
iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile
CID 176844178
CID 164796124
CID 164796124
21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
CID 164728981
CID 169292638
CID 169292638
3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-N-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-N-phenylbenzene-2-id-1-amine;platinum(4+)
CID 176781547
CID 157359018
CID 157359018

Frequently Asked Questions

What is the IUPAC name of CID 155784861?
The IUPAC name of CID 155784861 (CID 155784861) is not available.
What is the SMILES notation for CID 155784861?
The canonical SMILES for CID 155784861 is C[n+]1[c-]n(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]oc(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c8ccccc86)ccc5O7)[c-]3)ccc2O4)c2ccccc21.[Pt+4].[Pt+4].
What is the InChIKey of CID 155784861?
The InChIKey is CWYMHGOHZGVXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28B2N4O5.2Pt/c1-59-31-61(44-11-5-3-9-42(44)59)36-19-23-48-40(28-36)57-38-25-33(17-21-46(38)64-50-13-7-15-52(66-48)55(50)57)35-27-54(63-30-35)34-18-22-47-39(26-34)58-41-29-37(62-32-60(2)43-10-4-6-12-45(43)62)20-24-49(41)67-53-16-8-14-51(65-47)56(53)58;;/h3-24H,1-2H3;;/q-6;2*+4.
What are the key properties of CID 155784861?
CID 155784861 has a molecular weight of 1248.64 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155784861 is sourced from PubChem (CID 155784861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).