CID 169292634

C46H30B2N8O4Pt2-6 — CID 169292634

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nccn3C)ccc2O6)Oc2ccc(-c3nccn3C)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.[Pt].[Pt]
InChIInChI=1S/C46H30B2N8O4.2Pt/c1-51-17-19-55(25-51)29-7-11-37-33(23-29)47-31-21-27(45-49-13-15-53(45)3)5-9-35(31)57-41-39(47)43(59-37)44-40-42(41)58-36-10-6-28(46-50-14-16-54(46)4)22-32(36)48(40)34-24-30(8-12-38(34)60-44)56-20-18-52(2)26-56;;/h5-20,25-26H,1-4H3;;/q-6;;
InChIKeyDQTSRUOBHCDHLP-UHFFFAOYSA-N
MW1170.58 g/mol
LogP3.82
Rot. Bonds4

About CID 169292634

CID 169292634 (PubChem CID 169292634) has the molecular formula C46H30B2N8O4Pt2-6 and a molecular weight of 1170.58 g/mol.

Molecular Properties

Compound NameCID 169292634
PubChem CID169292634
Molecular FormulaC46H30B2N8O4Pt2-6
Molecular Weight1170.58 g/mol
Exact Mass1170.19
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nccn3C)ccc2O6)Oc2ccc(-c3nccn3C)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.[Pt].[Pt]
InChIInChI=1S/C46H30B2N8O4.2Pt/c1-51-17-19-55(25-51)29-7-11-37-33(23-29)47-31-21-27(45-49-13-15-53(45)3)5-9-35(31)57-41-39(47)43(59-37)44-40-42(41)58-36-10-6-28(46-50-14-16-54(46)4)22-32(36)48(40)34-24-30(8-12-38(34)60-44)56-20-18-52(2)26-56;;/h5-20,25-26H,1-4H3;;/q-6;;
InChIKeyDQTSRUOBHCDHLP-UHFFFAOYSA-N
XLogP3.82
TPSA85.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.58
LogP ≤ 53.82
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 169292618
CID 169292618
CID 169292638
CID 169292638
CID 169292617
CID 169292617
CID 153495304
CID 153495304
CID 169292635
CID 169292635
CID 162293438
CID 162293438
CID 163560290
CID 163560290
CID 158206968
CID 158206968
CID 162273385
CID 162273385
7,13,24,30-tetrakis(1-methylimidazol-2-yl)-3,17,20,34-tetraoxa-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 161413676
CID 153495560
CID 153495560
2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5-phenyl-10-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1,4]benzazaborinin-1-ide;2-(3-methyl-2H-imidazol-2-id-1-yl)-10-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;5-phenyl-2-phenyl-10-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum;platinum(2+);platinum(4+)
CID 158643379

Frequently Asked Questions

What is the IUPAC name of CID 169292634?
The IUPAC name of CID 169292634 (CID 169292634) is not available.
What is the SMILES notation for CID 169292634?
The canonical SMILES for CID 169292634 is CN1C=CN(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(-c3nccn3C)ccc2O6)Oc2ccc(-c3nccn3C)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.[Pt].[Pt].
What is the InChIKey of CID 169292634?
The InChIKey is DQTSRUOBHCDHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30B2N8O4.2Pt/c1-51-17-19-55(25-51)29-7-11-37-33(23-29)47-31-21-27(45-49-13-15-53(45)3)5-9-35(31)57-41-39(47)43(59-37)44-40-42(41)58-36-10-6-28(46-50-14-16-54(46)4)22-32(36)48(40)34-24-30(8-12-38(34)60-44)56-20-18-52(2)26-56;;/h5-20,25-26H,1-4H3;;/q-6;;.
What are the key properties of CID 169292634?
CID 169292634 has a molecular weight of 1170.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169292634 is sourced from PubChem (CID 169292634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).