CID 166570723

C42H26N4OPtS — CID 166570723

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)oc1cnc(-c3[c-]c4c(cc3)c3cccc5c6ccc(-c7nccc8sc9ccccc9c78)[c-]c6n4c53)n12.[Pt+2]
InChIInChI=1S/C42H26N4OS.Pt/c1-42(2,3)25-13-16-31-34(21-25)47-37-22-44-41(46(31)37)24-12-15-27-29-9-6-8-28-26-14-11-23(19-32(26)45(40(28)29)33(27)20-24)39-38-30-7-4-5-10-35(30)48-36(38)17-18-43-39;/h4-18,21-22H,1-3H3;/q-2;+2
InChIKeyQIXMJAKHRQBZKQ-UHFFFAOYSA-N
MW829.84 g/mol
LogP11.22
Rot. Bonds2

About CID 166570723

CID 166570723 (PubChem CID 166570723) has the molecular formula C42H26N4OPtS and a molecular weight of 829.84 g/mol.

Molecular Properties

Compound NameCID 166570723
PubChem CID166570723
Molecular FormulaC42H26N4OPtS
Molecular Weight829.84 g/mol
Exact Mass829.15
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)oc1cnc(-c3[c-]c4c(cc3)c3cccc5c6ccc(-c7nccc8sc9ccccc9c78)[c-]c6n4c53)n12.[Pt+2]
InChIInChI=1S/C42H26N4OS.Pt/c1-42(2,3)25-13-16-31-34(21-25)47-37-22-44-41(46(31)37)24-12-15-27-29-9-6-8-28-26-14-11-23(19-32(26)45(40(28)29)33(27)20-24)39-38-30-7-4-5-10-35(30)48-36(38)17-18-43-39;/h4-18,21-22H,1-3H3;/q-2;+2
InChIKeyQIXMJAKHRQBZKQ-UHFFFAOYSA-N
XLogP11.22
TPSA47.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.84
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1-methylimidazol-2-yl)-2-[9-[3-(1-methylimidazol-2-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]-1H-carbazol-1-id-2-yl]-1,3-benzoxazole;platinum(2+)
CID 142328085
12-[4-[9-([1]Benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 146573150
2-[3-[2-([1]Benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 147628207
2-[9-[2-(1-methylimidazol-2-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]-6-(1-methylpyrrol-2-yl)-1H-carbazol-1-id-2-yl]-1,3-benzoxazole;platinum(2+)
CID 153285420
2-[9-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]benzene-2-id-1-yl]-1H-carbazol-1-id-2-yl]-1,3-benzoxazole;platinum
CID 153285512
2-[8-(1-methylimidazol-2-yl)-9-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-carbazol-1-id-2-yl]-1,3-benzoxazole;platinum(2+)
CID 153285619
12-[4-[9-([1]Benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 153311920
8-[3-([1]Benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine
CID 155082072
3-[2-[2-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 155103140
2-[6-[4-Phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
CID 155356554
2-[6-[4-Phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
CID 155356559
6-Phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
CID 155356592

Frequently Asked Questions

What is the IUPAC name of CID 166570723?
The IUPAC name of CID 166570723 (CID 166570723) is not available.
What is the SMILES notation for CID 166570723?
The canonical SMILES for CID 166570723 is CC(C)(C)c1ccc2c(c1)oc1cnc(-c3[c-]c4c(cc3)c3cccc5c6ccc(-c7nccc8sc9ccccc9c78)[c-]c6n4c53)n12.[Pt+2].
What is the InChIKey of CID 166570723?
The InChIKey is QIXMJAKHRQBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4OS.Pt/c1-42(2,3)25-13-16-31-34(21-25)47-37-22-44-41(46(31)37)24-12-15-27-29-9-6-8-28-26-14-11-23(19-32(26)45(40(28)29)33(27)20-24)39-38-30-7-4-5-10-35(30)48-36(38)17-18-43-39;/h4-18,21-22H,1-3H3;/q-2;+2.
What are the key properties of CID 166570723?
CID 166570723 has a molecular weight of 829.84 g/mol, XLogP of 11.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166570723 is sourced from PubChem (CID 166570723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).