CID 165375167

C59H57N5OPt-2 — CID 165375167

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccncc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C59H57N5O.Pt/c1-55(2,3)35-27-41-42-28-36(56(4,5)6)30-46(58(10,11)12)53(42)59(52(41)45(29-35)57(7,8)9)43-23-21-38(32-49(43)63-34-62(13)47-18-16-17-44(59)54(47)63)65-37-20-22-39-40-24-26-60-33-50(40)64(48(39)31-37)51-19-14-15-25-61-51;/h14-30,33H,1-13H3;/q-2;
InChIKeyTXOCWVDEHQZGBH-UHFFFAOYSA-N
MW1047.22 g/mol
LogP13.40
Rot. Bonds3

About CID 165375167

CID 165375167 (PubChem CID 165375167) has the molecular formula C59H57N5OPt-2 and a molecular weight of 1047.22 g/mol.

Molecular Properties

Compound NameCID 165375167
PubChem CID165375167
Molecular FormulaC59H57N5OPt-2
Molecular Weight1047.22 g/mol
Exact Mass1046.42
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccncc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt]
InChIInChI=1S/C59H57N5O.Pt/c1-55(2,3)35-27-41-42-28-36(56(4,5)6)30-46(58(10,11)12)53(42)59(52(41)45(29-35)57(7,8)9)43-23-21-38(32-49(43)63-34-62(13)47-18-16-17-44(59)54(47)63)65-37-20-22-39-40-24-26-60-33-50(40)64(48(39)31-37)51-19-14-15-25-61-51;/h14-30,33H,1-13H3;/q-2;
InChIKeyTXOCWVDEHQZGBH-UHFFFAOYSA-N
XLogP13.40
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.22
LogP ≤ 513.40
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 165375006
CID 165375006
CID 165375257
CID 165375257
CID 165375108
CID 165375108
CID 165374860
CID 165374860
CID 165374962
CID 165374962
CID 165375055
CID 165375055
CID 165374944
CID 165374944
CID 165374905
CID 165374905
CID 165375106
CID 165375106
CID 165374983
CID 165374983
CID 165375085
CID 165375085
CID 165375176
CID 165375176

Frequently Asked Questions

What is the IUPAC name of CID 165375167?
The IUPAC name of CID 165375167 (CID 165375167) is not available.
What is the SMILES notation for CID 165375167?
The canonical SMILES for CID 165375167 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccncc4n5-c4ccccn4)[c-]c3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.[Pt].
What is the InChIKey of CID 165375167?
The InChIKey is TXOCWVDEHQZGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N5O.Pt/c1-55(2,3)35-27-41-42-28-36(56(4,5)6)30-46(58(10,11)12)53(42)59(52(41)45(29-35)57(7,8)9)43-23-21-38(32-49(43)63-34-62(13)47-18-16-17-44(59)54(47)63)65-37-20-22-39-40-24-26-60-33-50(40)64(48(39)31-37)51-19-14-15-25-61-51;/h14-30,33H,1-13H3;/q-2;.
What are the key properties of CID 165375167?
CID 165375167 has a molecular weight of 1047.22 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375167 is sourced from PubChem (CID 165375167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).