CID 155784891

C60H34B2N6O5Pt2-2 — CID 155784891

IUPAC—
SMILESCc1nn(-c2[c-]c3c(nc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]c(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c(-c8ccccc8)c6C)cnc5O7)[c-]o3)ccc2O4)c(C)c1-c1ccccc1.[Pt+4].[Pt]
InChIInChI=1S/C60H34B2N6O5.2Pt/c1-34-55(37-13-7-5-8-14-37)35(2)68(65-34)43-29-47-60(64-31-43)73-53-20-12-18-51-57(53)62(47)45-26-40(22-24-49(45)71-51)54-27-41(32-69-54)39-21-23-48-44(25-39)61-46-28-42(30-63-59(46)72-52-19-11-17-50(70-48)56(52)61)67-33-66(4)58(36(67)3)38-15-9-6-10-16-38;;/h5-24,30-31H,1-4H3;;/q-6;;+4
InChIKeyMYGJMNKXDYJRGC-UHFFFAOYSA-N
MW1330.75 g/mol
LogP7.52
Rot. Bonds6

About CID 155784891

CID 155784891 (PubChem CID 155784891) has the molecular formula C60H34B2N6O5Pt2-2 and a molecular weight of 1330.75 g/mol.

Molecular Properties

Compound NameCID 155784891
PubChem CID155784891
Molecular FormulaC60H34B2N6O5Pt2-2
Molecular Weight1330.75 g/mol
Exact Mass1330.21
IUPAC Name—
SMILESCc1nn(-c2[c-]c3c(nc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]c(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c(-c8ccccc8)c6C)cnc5O7)[c-]o3)ccc2O4)c(C)c1-c1ccccc1.[Pt+4].[Pt]
InChIInChI=1S/C60H34B2N6O5.2Pt/c1-34-55(37-13-7-5-8-14-37)35(2)68(65-34)43-29-47-60(64-31-43)73-53-20-12-18-51-57(53)62(47)45-26-40(22-24-49(45)71-51)54-27-41(32-69-54)39-21-23-48-44(25-39)61-46-28-42(30-63-59(46)72-52-19-11-17-50(70-48)56(52)61)67-33-66(4)58(36(67)3)38-15-9-6-10-16-38;;/h5-24,30-31H,1-4H3;;/q-6;;+4
InChIKeyMYGJMNKXDYJRGC-UHFFFAOYSA-N
XLogP7.52
TPSA102.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.75
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze CID 155784891 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155784861
CID 155784861
CID 155784848
CID 155784848
4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 155784868
CID 155784889
CID 155784889
CID 155784997
CID 155784997
1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
CID 140943696
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)phenyl]methanamine
CID 61033660
CID 157359018
CID 157359018
CID 155784896
CID 155784896
CID 156629831
CID 156629831
4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethyl-1-phenylpyrazole;4-(2,6-dimethyl-4-phenylphenyl)-1-phenylpyrazole;4-(2,6-dimethyl-4-phenylphenyl)-1-phenyltriazole;4-(2,6-dimethyl-4-phenylphenyl)-2-phenyltriazole;tetrakis(iridium)
CID 161195701
3-[1-(4-ethylphenyl)-3,5-dimethylpyrazol-4-yl]quinoline
CID 173199509

Frequently Asked Questions

What is the IUPAC name of CID 155784891?
The IUPAC name of CID 155784891 (CID 155784891) is not available.
What is the SMILES notation for CID 155784891?
The canonical SMILES for CID 155784891 is Cc1nn(-c2[c-]c3c(nc2)Oc2cccc4c2B3c2[c-]c(-c3[c-]c(-c5[c-]c6c(cc5)Oc5cccc7c5B6c5[c-]c(-n6[c-][n+](C)c(-c8ccccc8)c6C)cnc5O7)[c-]o3)ccc2O4)c(C)c1-c1ccccc1.[Pt+4].[Pt].
What is the InChIKey of CID 155784891?
The InChIKey is MYGJMNKXDYJRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34B2N6O5.2Pt/c1-34-55(37-13-7-5-8-14-37)35(2)68(65-34)43-29-47-60(64-31-43)73-53-20-12-18-51-57(53)62(47)45-26-40(22-24-49(45)71-51)54-27-41(32-69-54)39-21-23-48-44(25-39)61-46-28-42(30-63-59(46)72-52-19-11-17-50(70-48)56(52)61)67-33-66(4)58(36(67)3)38-15-9-6-10-16-38;;/h5-24,30-31H,1-4H3;;/q-6;;+4.
What are the key properties of CID 155784891?
CID 155784891 has a molecular weight of 1330.75 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155784891 is sourced from PubChem (CID 155784891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).