CID 165375106

C46H24N6OPtS-2 — CID 165375106

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C#N)ccc2Sc2ccc(C#N)cc21.[Pt]
InChIInChI=1S/C46H24N6OS.Pt/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46;/h2-22H,1H3;/q-2;
InChIKeyGFTAIBZEDDAIDP-UHFFFAOYSA-N
MW903.88 g/mol
LogP9.04
Rot. Bonds3

About CID 165375106

CID 165375106 (PubChem CID 165375106) has the molecular formula C46H24N6OPtS-2 and a molecular weight of 903.88 g/mol.

Molecular Properties

Compound NameCID 165375106
PubChem CID165375106
Molecular FormulaC46H24N6OPtS-2
Molecular Weight903.88 g/mol
Exact Mass903.14
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C#N)ccc2Sc2ccc(C#N)cc21.[Pt]
InChIInChI=1S/C46H24N6OS.Pt/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46;/h2-22H,1H3;/q-2;
InChIKeyGFTAIBZEDDAIDP-UHFFFAOYSA-N
XLogP9.04
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.88
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 165375176
CID 165375176
CID 165374905
CID 165374905
CID 165375107
CID 165375107
CID 165374962
CID 165374962
CID 165375108
CID 165375108
CID 165375055
CID 165375055
CID 165374944
CID 165374944
CID 165375211
CID 165375211
CID 165375167
CID 165375167
CID 165375006
CID 165375006
CID 165375257
CID 165375257
CID 165374860
CID 165374860

Frequently Asked Questions

What is the IUPAC name of CID 165375106?
The IUPAC name of CID 165375106 (CID 165375106) is not available.
What is the SMILES notation for CID 165375106?
The canonical SMILES for CID 165375106 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C#N)ccc2Sc2ccc(C#N)cc21.[Pt].
What is the InChIKey of CID 165375106?
The InChIKey is GFTAIBZEDDAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6OS.Pt/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46;/h2-22H,1H3;/q-2;.
What are the key properties of CID 165375106?
CID 165375106 has a molecular weight of 903.88 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375106 is sourced from PubChem (CID 165375106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).