CID 155784848

C57H29B2N7O4Pt2-6 — CID 155784848

IUPAC—
SMILESCn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cc(-c5ccccc5)cn3)cnc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cc(-c4ccccc4)cn2)cnc1O3.[Pt].[Pt]
InChIInChI=1S/C57H29B2N7O4.2Pt/c1-64-31-38(36-18-20-48-43(22-36)58-45-25-41(65-32-39(27-62-65)34-10-4-2-5-11-34)29-60-56(45)69-52-16-8-14-50(67-48)54(52)58)24-47(64)37-19-21-49-44(23-37)59-46-26-42(66-33-40(28-63-66)35-12-6-3-7-13-35)30-61-57(46)70-53-17-9-15-51(68-49)55(53)59;;/h2-21,27-30,32-33H,1H3;;/q-6;;
InChIKeyMRHWDMNRIAYIIQ-UHFFFAOYSA-N
MW1287.68 g/mol
LogP7.11
Rot. Bonds6

About CID 155784848

CID 155784848 (PubChem CID 155784848) has the molecular formula C57H29B2N7O4Pt2-6 and a molecular weight of 1287.68 g/mol.

Molecular Properties

Compound NameCID 155784848
PubChem CID155784848
Molecular FormulaC57H29B2N7O4Pt2-6
Molecular Weight1287.68 g/mol
Exact Mass1287.18
IUPAC Name—
SMILESCn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cc(-c5ccccc5)cn3)cnc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cc(-c4ccccc4)cn2)cnc1O3.[Pt].[Pt]
InChIInChI=1S/C57H29B2N7O4.2Pt/c1-64-31-38(36-18-20-48-43(22-36)58-45-25-41(65-32-39(27-62-65)34-10-4-2-5-11-34)29-60-56(45)69-52-16-8-14-50(67-48)54(52)58)24-47(64)37-19-21-49-44(23-37)59-46-26-42(66-33-40(28-63-66)35-12-6-3-7-13-35)30-61-57(46)70-53-17-9-15-51(68-49)55(53)59;;/h2-21,27-30,32-33H,1H3;;/q-6;;
InChIKeyMRHWDMNRIAYIIQ-UHFFFAOYSA-N
XLogP7.11
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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CID 155784861
CID 155784896
CID 155784896
CID 153495350
CID 153495350
CID 156629831
CID 156629831
CID 169292618
CID 169292618
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CID 157359018
2-methoxypyridine;1-[3-(phenoxy)benzene-2-id-1-yl]-4-(4-phenylphenyl)pyrazole;platinum(2+)
CID 168738849
4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]cyclopenta-1,3-dien-1-yl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyrazole
CID 155784890
6-(4-phenylpyrazol-1-yl)-5-propan-2-ylpyrimidin-4-amine
CID 80841993

Frequently Asked Questions

What is the IUPAC name of CID 155784848?
The IUPAC name of CID 155784848 (CID 155784848) is not available.
What is the SMILES notation for CID 155784848?
The canonical SMILES for CID 155784848 is Cn1[c-]c(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cc(-c5ccccc5)cn3)cnc2O4)[c-]c1-c1[c-]c2c(cc1)Oc1cccc3c1B2c1[c-]c(-n2cc(-c4ccccc4)cn2)cnc1O3.[Pt].[Pt].
What is the InChIKey of CID 155784848?
The InChIKey is MRHWDMNRIAYIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29B2N7O4.2Pt/c1-64-31-38(36-18-20-48-43(22-36)58-45-25-41(65-32-39(27-62-65)34-10-4-2-5-11-34)29-60-56(45)69-52-16-8-14-50(67-48)54(52)58)24-47(64)37-19-21-49-44(23-37)59-46-26-42(66-33-40(28-63-66)35-12-6-3-7-13-35)30-61-57(46)70-53-17-9-15-51(68-49)55(53)59;;/h2-21,27-30,32-33H,1H3;;/q-6;;.
What are the key properties of CID 155784848?
CID 155784848 has a molecular weight of 1287.68 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155784848 is sourced from PubChem (CID 155784848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).