CID 169292617

C46H28B2N8Pt2S4 — CID 169292617

IUPAC—
SMILESCn1ccnc1-c1[c-]c2c(cc1)Sc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1S5)Sc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1S3.[Pt+2].[Pt+2]
InChIInChI=1S/C46H28B2N8S4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2
InChIKeyCEWFTZSSKNMQLC-UHFFFAOYSA-N
MW1232.83 g/mol
LogP5.38
Rot. Bonds4

About CID 169292617

CID 169292617 (PubChem CID 169292617) has the molecular formula C46H28B2N8Pt2S4 and a molecular weight of 1232.83 g/mol.

Molecular Properties

Compound NameCID 169292617
PubChem CID169292617
Molecular FormulaC46H28B2N8Pt2S4
Molecular Weight1232.83 g/mol
Exact Mass1232.08
IUPAC Name—
SMILESCn1ccnc1-c1[c-]c2c(cc1)Sc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1S5)Sc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1S3.[Pt+2].[Pt+2]
InChIInChI=1S/C46H28B2N8S4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2
InChIKeyCEWFTZSSKNMQLC-UHFFFAOYSA-N
XLogP5.38
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.83
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 169292635
CID 169292635
CID 169292634
CID 169292634
1-methyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;palladium(2+)
CID 162451604
CID 153495560
CID 153495560
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
1,4-dimethyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;platinum(2+)
CID 164702677
CID 153495443
CID 153495443
7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 159324969
2-(5-bromothiophen-2-yl)-1-methylimidazole
CID 129415994
ethane;1-methyl-2-phenylimidazole
CID 142155183
2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 164737867

Frequently Asked Questions

What is the IUPAC name of CID 169292617?
The IUPAC name of CID 169292617 (CID 169292617) is not available.
What is the SMILES notation for CID 169292617?
The canonical SMILES for CID 169292617 is Cn1ccnc1-c1[c-]c2c(cc1)Sc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1S5)Sc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1S3.[Pt+2].[Pt+2].
What is the InChIKey of CID 169292617?
The InChIKey is CEWFTZSSKNMQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28B2N8S4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2.
What are the key properties of CID 169292617?
CID 169292617 has a molecular weight of 1232.83 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169292617 is sourced from PubChem (CID 169292617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).