CID 165375055

C54H44N4OPt-2 — CID 165375055

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(cccc2C(C)(C)C)C=Cc2cccc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C54H44N4O.Pt/c1-52(2,3)41-18-12-15-34-24-25-35-16-13-19-42(53(4,5)6)50(35)54(49(34)41)40-29-27-37(32-47(40)57-33-56(7)45-22-14-20-43(54)51(45)57)59-36-26-28-39-38-17-8-9-21-44(38)58(46(39)31-36)48-23-10-11-30-55-48;/h8-30H,1-7H3;/q-2;
InChIKeyAEGVZZZPULXRGM-UHFFFAOYSA-N
MW960.05 g/mol
LogP11.91
Rot. Bonds3

About CID 165375055

CID 165375055 (PubChem CID 165375055) has the molecular formula C54H44N4OPt-2 and a molecular weight of 960.05 g/mol.

Molecular Properties

Compound NameCID 165375055
PubChem CID165375055
Molecular FormulaC54H44N4OPt-2
Molecular Weight960.05 g/mol
Exact Mass959.32
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(cccc2C(C)(C)C)C=Cc2cccc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C54H44N4O.Pt/c1-52(2,3)41-18-12-15-34-24-25-35-16-13-19-42(53(4,5)6)50(35)54(49(34)41)40-29-27-37(32-47(40)57-33-56(7)45-22-14-20-43(54)51(45)57)59-36-26-28-39-38-17-8-9-21-44(38)58(46(39)31-36)48-23-10-11-30-55-48;/h8-30H,1-7H3;/q-2;
InChIKeyAEGVZZZPULXRGM-UHFFFAOYSA-N
XLogP11.91
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.05
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 165375108
CID 165375108
CID 165374962
CID 165374962
CID 165375006
CID 165375006
CID 165374944
CID 165374944
CID 165375167
CID 165375167
CID 165375176
CID 165375176
CID 165374905
CID 165374905
CID 165374860
CID 165374860
CID 165375106
CID 165375106
CID 165375257
CID 165375257
CID 165375211
CID 165375211
CID 155616496
CID 155616496

Frequently Asked Questions

What is the IUPAC name of CID 165375055?
The IUPAC name of CID 165375055 (CID 165375055) is not available.
What is the SMILES notation for CID 165375055?
The canonical SMILES for CID 165375055 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(cccc2C(C)(C)C)C=Cc2cccc(C(C)(C)C)c21.[Pt].
What is the InChIKey of CID 165375055?
The InChIKey is AEGVZZZPULXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N4O.Pt/c1-52(2,3)41-18-12-15-34-24-25-35-16-13-19-42(53(4,5)6)50(35)54(49(34)41)40-29-27-37(32-47(40)57-33-56(7)45-22-14-20-43(54)51(45)57)59-36-26-28-39-38-17-8-9-21-44(38)58(46(39)31-36)48-23-10-11-30-55-48;/h8-30H,1-7H3;/q-2;.
What are the key properties of CID 165375055?
CID 165375055 has a molecular weight of 960.05 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375055 is sourced from PubChem (CID 165375055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).