CID 165375257

C65H61N5OPt-2 — CID 165375257

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4-c4ccncc4)c4ccccc4n5-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/C65H61N5O.Pt/c1-61(2,3)40-31-46-47-32-41(62(4,5)6)34-51(64(10,11)12)59(47)65(58(46)50(33-40)63(7,8)9)48-25-24-42(35-55(48)69-38-68(13)53-22-18-20-49(65)60(53)69)71-56-37-54-45(36-44(56)39-26-29-66-30-27-39)43-19-14-15-21-52(43)70(54)57-23-16-17-28-67-57;/h14-34,36H,1-13H3;/q-2;
InChIKeySMJAFOSXRYOEKC-UHFFFAOYSA-N
MW1123.31 g/mol
LogP15.07
Rot. Bonds4

About CID 165375257

CID 165375257 (PubChem CID 165375257) has the molecular formula C65H61N5OPt-2 and a molecular weight of 1123.31 g/mol.

Molecular Properties

Compound NameCID 165375257
PubChem CID165375257
Molecular FormulaC65H61N5OPt-2
Molecular Weight1123.31 g/mol
Exact Mass1122.45
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4-c4ccncc4)c4ccccc4n5-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/C65H61N5O.Pt/c1-61(2,3)40-31-46-47-32-41(62(4,5)6)34-51(64(10,11)12)59(47)65(58(46)50(33-40)63(7,8)9)48-25-24-42(35-55(48)69-38-68(13)53-22-18-20-49(65)60(53)69)71-56-37-54-45(36-44(56)39-26-29-66-30-27-39)43-19-14-15-21-52(43)70(54)57-23-16-17-28-67-57;/h14-34,36H,1-13H3;/q-2;
InChIKeySMJAFOSXRYOEKC-UHFFFAOYSA-N
XLogP15.07
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.31
LogP ≤ 515.07
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 165375167
CID 165375167
CID 165375006
CID 165375006
CID 165374860
CID 165374860
CID 165375108
CID 165375108
CID 165374962
CID 165374962
CID 165375055
CID 165375055
CID 165374944
CID 165374944
CID 165374905
CID 165374905
CID 165374983
CID 165374983
CID 165375085
CID 165375085
CID 165375176
CID 165375176
CID 165375106
CID 165375106

Frequently Asked Questions

What is the IUPAC name of CID 165375257?
The IUPAC name of CID 165375257 (CID 165375257) is not available.
What is the SMILES notation for CID 165375257?
The canonical SMILES for CID 165375257 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4-c4ccncc4)c4ccccc4n5-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 165375257?
The InChIKey is SMJAFOSXRYOEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61N5O.Pt/c1-61(2,3)40-31-46-47-32-41(62(4,5)6)34-51(64(10,11)12)59(47)65(58(46)50(33-40)63(7,8)9)48-25-24-42(35-55(48)69-38-68(13)53-22-18-20-49(65)60(53)69)71-56-37-54-45(36-44(56)39-26-29-66-30-27-39)43-19-14-15-21-52(43)70(54)57-23-16-17-28-67-57;/h14-34,36H,1-13H3;/q-2;.
What are the key properties of CID 165375257?
CID 165375257 has a molecular weight of 1123.31 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375257 is sourced from PubChem (CID 165375257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).