CID 167381804

C54H51N4OPt- — CID 167381804

IUPAC—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4ccccc4)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt]
InChIInChI=1S/C54H51N4O.Pt/c1-52(2,3)38-18-15-19-41(30-38)57-35-58(57,50-31-39(53(4,5)6)22-25-49(50)57)42-28-37(36-16-11-10-12-17-36)29-44(33-42)59-43-23-24-46-45-20-13-14-21-47(45)56(48(46)34-43)51-32-40(26-27-55-51)54(7,8)9;/h10-32,35H,1-9H3;/q-1;/t57-,58?;/m0./s1
InChIKeyPDNYMVMWMLAUQI-NARYELHASA-N
MW967.11 g/mol
LogP14.47
Rot. Bonds6

About CID 167381804

CID 167381804 (PubChem CID 167381804) has the molecular formula C54H51N4OPt- and a molecular weight of 967.11 g/mol.

Molecular Properties

Compound NameCID 167381804
PubChem CID167381804
Molecular FormulaC54H51N4OPt-
Molecular Weight967.11 g/mol
Exact Mass966.37
IUPAC Name—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4ccccc4)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt]
InChIInChI=1S/C54H51N4O.Pt/c1-52(2,3)38-18-15-19-41(30-38)57-35-58(57,50-31-39(53(4,5)6)22-25-49(50)57)42-28-37(36-16-11-10-12-17-36)29-44(33-42)59-43-23-24-46-45-20-13-14-21-47(45)56(48(46)34-43)51-32-40(26-27-55-51)54(7,8)9;/h10-32,35H,1-9H3;/q-1;/t57-,58?;/m0./s1
InChIKeyPDNYMVMWMLAUQI-NARYELHASA-N
XLogP14.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 514.47
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 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167382705
CID 167382705
CID 167382274
CID 167382274
CID 167382506
CID 167382506
CID 167382442
CID 167382442
CID 167382276
CID 167382276
CID 167382672
CID 167382672
CID 167381661
CID 167381661
CID 167381704
CID 167381704
CID 167381828
CID 167381828
CID 167399652
CID 167399652

Frequently Asked Questions

What is the IUPAC name of CID 167381804?
The IUPAC name of CID 167381804 (CID 167381804) is not available.
What is the SMILES notation for CID 167381804?
The canonical SMILES for CID 167381804 is CC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4ccccc4)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt].
What is the InChIKey of CID 167381804?
The InChIKey is PDNYMVMWMLAUQI-NARYELHASA-N. The full InChI is InChI=1S/C54H51N4O.Pt/c1-52(2,3)38-18-15-19-41(30-38)57-35-58(57,50-31-39(53(4,5)6)22-25-49(50)57)42-28-37(36-16-11-10-12-17-36)29-44(33-42)59-43-23-24-46-45-20-13-14-21-47(45)56(48(46)34-43)51-32-40(26-27-55-51)54(7,8)9;/h10-32,35H,1-9H3;/q-1;/t57-,58?;/m0./s1.
What are the key properties of CID 167381804?
CID 167381804 has a molecular weight of 967.11 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381804 is sourced from PubChem (CID 167381804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).