CID 165374905

C54H38N4OPtS-2 — CID 165374905

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2Sc2cccc(-c3ccccc3)c21.[Pt]
InChIInChI=1S/C54H38N4OS.Pt/c1-53(2,3)35-23-28-48-43(30-35)54(51-38(17-12-21-49(51)60-48)34-14-6-5-7-15-34)41-27-25-37(32-47(41)57-33-56(4)45-20-13-18-42(54)52(45)57)59-36-24-26-40-39-16-8-9-19-44(39)58(46(40)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;
InChIKeyBYXVJOIPEOGJMN-UHFFFAOYSA-N
MW986.07 g/mol
LogP12.26
Rot. Bonds4

About CID 165374905

CID 165374905 (PubChem CID 165374905) has the molecular formula C54H38N4OPtS-2 and a molecular weight of 986.07 g/mol.

Molecular Properties

Compound NameCID 165374905
PubChem CID165374905
Molecular FormulaC54H38N4OPtS-2
Molecular Weight986.07 g/mol
Exact Mass985.24
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2Sc2cccc(-c3ccccc3)c21.[Pt]
InChIInChI=1S/C54H38N4OS.Pt/c1-53(2,3)35-23-28-48-43(30-35)54(51-38(17-12-21-49(51)60-48)34-14-6-5-7-15-34)41-27-25-37(32-47(41)57-33-56(4)45-20-13-18-42(54)52(45)57)59-36-24-26-40-39-16-8-9-19-44(39)58(46(40)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;
InChIKeyBYXVJOIPEOGJMN-UHFFFAOYSA-N
XLogP12.26
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.07
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 165374944
CID 165374944
CID 165374962
CID 165374962
CID 165375106
CID 165375106
CID 165375108
CID 165375108
CID 165375055
CID 165375055
CID 165375167
CID 165375167
CID 165375006
CID 165375006
CID 165375257
CID 165375257
CID 165375211
CID 165375211
CID 165375103
CID 165375103
CID 165375176
CID 165375176
CID 165374860
CID 165374860

Frequently Asked Questions

What is the IUPAC name of CID 165374905?
The IUPAC name of CID 165374905 (CID 165374905) is not available.
What is the SMILES notation for CID 165374905?
The canonical SMILES for CID 165374905 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2Sc2cccc(-c3ccccc3)c21.[Pt].
What is the InChIKey of CID 165374905?
The InChIKey is BYXVJOIPEOGJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4OS.Pt/c1-53(2,3)35-23-28-48-43(30-35)54(51-38(17-12-21-49(51)60-48)34-14-6-5-7-15-34)41-27-25-37(32-47(41)57-33-56(4)45-20-13-18-42(54)52(45)57)59-36-24-26-40-39-16-8-9-19-44(39)58(46(40)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;.
What are the key properties of CID 165374905?
CID 165374905 has a molecular weight of 986.07 g/mol, XLogP of 12.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374905 is sourced from PubChem (CID 165374905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).