CID 162487210

C50H24N4OPtS2 — CID 162487210

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2sc3ccccc3c21
InChIInChI=1S/C50H24N4OS2.Pt/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28;/h1-24H;/q-2;+2
InChIKeyXKZFKZMXDBJHGC-UHFFFAOYSA-N
MW955.98 g/mol
LogP14.03
Rot. Bonds2

About CID 162487210

CID 162487210 (PubChem CID 162487210) has the molecular formula C50H24N4OPtS2 and a molecular weight of 955.98 g/mol.

Molecular Properties

Compound NameCID 162487210
PubChem CID162487210
Molecular FormulaC50H24N4OPtS2
Molecular Weight955.98 g/mol
Exact Mass955.10
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2sc3ccccc3c21
InChIInChI=1S/C50H24N4OS2.Pt/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28;/h1-24H;/q-2;+2
InChIKeyXKZFKZMXDBJHGC-UHFFFAOYSA-N
XLogP14.03
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.98
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 154610967
CID 154610967
23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082026
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CID 154611454
CID 154611454
13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 162487063
CID 154611162
CID 154611162
28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956592
CID 154610891
CID 154610891

Frequently Asked Questions

What is the IUPAC name of CID 162487210?
The IUPAC name of CID 162487210 (CID 162487210) is not available.
What is the SMILES notation for CID 162487210?
The canonical SMILES for CID 162487210 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2sc3ccccc3c21.
What is the InChIKey of CID 162487210?
The InChIKey is XKZFKZMXDBJHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24N4OS2.Pt/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28;/h1-24H;/q-2;+2.
What are the key properties of CID 162487210?
CID 162487210 has a molecular weight of 955.98 g/mol, XLogP of 14.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162487210 is sourced from PubChem (CID 162487210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).