CID 167382672

C55H53N4OPt- — CID 167382672

IUPAC—
SMILESCc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c2)c2ccccc23)c1-c1ccc(C(C)(C)C)cc1.[Pt]
InChIInChI=1S/C55H53N4O.Pt/c1-36-16-15-21-50(52(36)37-22-24-38(25-23-37)53(2,3)4)59-35-58(59,48-19-13-14-20-49(48)59)41-30-40(55(8,9)10)31-43(33-41)60-42-26-27-45-44-17-11-12-18-46(44)57(47(45)34-42)51-32-39(28-29-56-51)54(5,6)7;/h11-32,35H,1-10H3;/q-1;/t58?,59-;/m1./s1
InChIKeyWSFSGYQFRLDQOZ-IDOVYBEKSA-N
MW981.13 g/mol
LogP14.78
Rot. Bonds6

About CID 167382672

CID 167382672 (PubChem CID 167382672) has the molecular formula C55H53N4OPt- and a molecular weight of 981.13 g/mol.

Molecular Properties

Compound NameCID 167382672
PubChem CID167382672
Molecular FormulaC55H53N4OPt-
Molecular Weight981.13 g/mol
Exact Mass980.39
IUPAC Name—
SMILESCc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c2)c2ccccc23)c1-c1ccc(C(C)(C)C)cc1.[Pt]
InChIInChI=1S/C55H53N4O.Pt/c1-36-16-15-21-50(52(36)37-22-24-38(25-23-37)53(2,3)4)59-35-58(59,48-19-13-14-20-49(48)59)41-30-40(55(8,9)10)31-43(33-41)60-42-26-27-45-44-17-11-12-18-46(44)57(47(45)34-42)51-32-39(28-29-56-51)54(5,6)7;/h11-32,35H,1-10H3;/q-1;/t58?,59-;/m1./s1
InChIKeyWSFSGYQFRLDQOZ-IDOVYBEKSA-N
XLogP14.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.13
LogP ≤ 514.78
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 167381828
CID 167381828
CID 167381661
CID 167381661
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167381704
CID 167381704
CID 167382442
CID 167382442
CID 167381804
CID 167381804
CID 167382274
CID 167382274
CID 167382506
CID 167382506
CID 167382276
CID 167382276
CID 167382705
CID 167382705
CID 167399652
CID 167399652

Frequently Asked Questions

What is the IUPAC name of CID 167382672?
The IUPAC name of CID 167382672 (CID 167382672) is not available.
What is the SMILES notation for CID 167382672?
The canonical SMILES for CID 167382672 is Cc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c2)c2ccccc23)c1-c1ccc(C(C)(C)C)cc1.[Pt].
What is the InChIKey of CID 167382672?
The InChIKey is WSFSGYQFRLDQOZ-IDOVYBEKSA-N. The full InChI is InChI=1S/C55H53N4O.Pt/c1-36-16-15-21-50(52(36)37-22-24-38(25-23-37)53(2,3)4)59-35-58(59,48-19-13-14-20-49(48)59)41-30-40(55(8,9)10)31-43(33-41)60-42-26-27-45-44-17-11-12-18-46(44)57(47(45)34-42)51-32-39(28-29-56-51)54(5,6)7;/h11-32,35H,1-10H3;/q-1;/t58?,59-;/m1./s1.
What are the key properties of CID 167382672?
CID 167382672 has a molecular weight of 981.13 g/mol, XLogP of 14.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382672 is sourced from PubChem (CID 167382672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).