CID 167382705

C65H65N4OPt- — CID 167382705

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)cc(-c5ccccc5)c3)c3cc(C(C)(C)C)ccc34)c2)c(C(C)C)c1.[Pt]
InChIInChI=1S/C65H65N4O.Pt/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,61-36-48(64(7,8)9)25-28-60(61)68)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12;/h13-37,40-43H,1-12H3;/q-1;/t68-,69?;/m0./s1
InChIKeyKFNWYHGKWNBLMW-DZDONWSVSA-N
MW1113.34 g/mol
LogP18.21
Rot. Bonds10

About CID 167382705

CID 167382705 (PubChem CID 167382705) has the molecular formula C65H65N4OPt- and a molecular weight of 1113.34 g/mol.

Molecular Properties

Compound NameCID 167382705
PubChem CID167382705
Molecular FormulaC65H65N4OPt-
Molecular Weight1113.34 g/mol
Exact Mass1112.48
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)cc(-c5ccccc5)c3)c3cc(C(C)(C)C)ccc34)c2)c(C(C)C)c1.[Pt]
InChIInChI=1S/C65H65N4O.Pt/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,61-36-48(64(7,8)9)25-28-60(61)68)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12;/h13-37,40-43H,1-12H3;/q-1;/t68-,69?;/m0./s1
InChIKeyKFNWYHGKWNBLMW-DZDONWSVSA-N
XLogP18.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.34
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167381804
CID 167381804
CID 167382506
CID 167382506
CID 167382274
CID 167382274
CID 167381916
CID 167381916
CID 167382226
CID 167382226
CID 167381809
CID 167381809
CID 167382442
CID 167382442
CID 167382276
CID 167382276
CID 167382076
CID 167382076
CID 167382672
CID 167382672
CID 167381661
CID 167381661
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651959

Frequently Asked Questions

What is the IUPAC name of CID 167382705?
The IUPAC name of CID 167382705 (CID 167382705) is not available.
What is the SMILES notation for CID 167382705?
The canonical SMILES for CID 167382705 is CC(C)c1cc(C(C)C)c(-c2cccc([N@+]34[CH-][N+]3(c3[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)cc(-c5ccccc5)c3)c3cc(C(C)(C)C)ccc34)c2)c(C(C)C)c1.[Pt].
What is the InChIKey of CID 167382705?
The InChIKey is KFNWYHGKWNBLMW-DZDONWSVSA-N. The full InChI is InChI=1S/C65H65N4O.Pt/c1-41(2)46-34-56(42(3)4)63(57(35-46)43(5)6)45-21-18-22-50(31-45)68-40-69(68,61-36-48(64(7,8)9)25-28-60(61)68)51-32-47(44-19-14-13-15-20-44)33-53(38-51)70-52-26-27-55-54-23-16-17-24-58(54)67(59(55)39-52)62-37-49(29-30-66-62)65(10,11)12;/h13-37,40-43H,1-12H3;/q-1;/t68-,69?;/m0./s1.
What are the key properties of CID 167382705?
CID 167382705 has a molecular weight of 1113.34 g/mol, XLogP of 18.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382705 is sourced from PubChem (CID 167382705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).