CID 171436271

C41H22N6OPt — CID 171436271

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nccc4c5ccccc5c5ccccc5n2c43)ccc2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C41H22N6O.Pt/c1-2-10-28-27(9-1)29-11-3-6-14-35(29)46-39-32(28)20-22-43-40(39)47-37-24-26(17-19-33(37)44-41(46)47)48-25-16-18-31-30-12-4-5-13-34(30)45(36(31)23-25)38-15-7-8-21-42-38;/h1-22H;/q-2;+2
InChIKeyFYCGVIUQQYEFPC-UHFFFAOYSA-N
MW809.75 g/mol
LogP9.48
Rot. Bonds3

About CID 171436271

CID 171436271 (PubChem CID 171436271) has the molecular formula C41H22N6OPt and a molecular weight of 809.75 g/mol.

Molecular Properties

Compound NameCID 171436271
PubChem CID171436271
Molecular FormulaC41H22N6OPt
Molecular Weight809.75 g/mol
Exact Mass809.15
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nccc4c5ccccc5c5ccccc5n2c43)ccc2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C41H22N6O.Pt/c1-2-10-28-27(9-1)29-11-3-6-14-35(29)46-39-32(28)20-22-43-40(39)47-37-24-26(17-19-33(37)44-41(46)47)48-25-16-18-31-30-12-4-5-13-34(30)45(36(31)23-25)38-15-7-8-21-42-38;/h1-22H;/q-2;+2
InChIKeyFYCGVIUQQYEFPC-UHFFFAOYSA-N
XLogP9.48
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.75
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-[1,2,4]triazolo[1,5-f]phenanthridin-12-ide;platinum(2+)
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5-tert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
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CID 154611166
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8-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene;platinum(2+)
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2-[[9-(1-methanidylpyridin-1-ium-2-yl)-1H-carbazol-1-id-2-yl]oxy]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 164761033
CID 154610691
CID 154610691
pentakis(platinum(2+));9-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]pyrido[2,3-b]indole;9-pyridin-2-yl-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-1H-carbazol-1-ide;9-pyridin-2-yl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-1H-carbazol-1-ide;9-pyridin-2-yl-2-(2-pyridin-2-yloxy-1H-carbazol-1-id-9-yl)-1H-carbazol-1-ide;9-[3-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrido[2,3-b]indole
CID 158048737
10-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176782344

Frequently Asked Questions

What is the IUPAC name of CID 171436271?
The IUPAC name of CID 171436271 (CID 171436271) is not available.
What is the SMILES notation for CID 171436271?
The canonical SMILES for CID 171436271 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)nc2n3c3nccc4c5ccccc5c5ccccc5n2c43)ccc2c3ccccc3n(-c3ccccn3)c12.
What is the InChIKey of CID 171436271?
The InChIKey is FYCGVIUQQYEFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6O.Pt/c1-2-10-28-27(9-1)29-11-3-6-14-35(29)46-39-32(28)20-22-43-40(39)47-37-24-26(17-19-33(37)44-41(46)47)48-25-16-18-31-30-12-4-5-13-34(30)45(36(31)23-25)38-15-7-8-21-42-38;/h1-22H;/q-2;+2.
What are the key properties of CID 171436271?
CID 171436271 has a molecular weight of 809.75 g/mol, XLogP of 9.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171436271 is sourced from PubChem (CID 171436271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).