CID 157266085

C88H67BrN12O2Pt — CID 157266085

IUPAC—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Cc4cccc(-n5cccn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cccn2)c1.[Pt+2]
InChIInChI=1S/C30H24N4.C29H20N4O.C20H15BrN2.C9H8N2O.Pt/c1-30(2)25-10-4-9-24-23-13-12-21(17-20-7-3-8-22(18-20)33-16-6-15-32-33)19-27(23)34(28(24)25)29-26(30)11-5-14-31-29;1-29(2)24-10-4-9-23-22-13-12-21(34-20-8-3-7-19(17-20)32-16-6-15-31-32)18-26(22)33(27(23)24)28-25(29)11-5-14-30-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;12-9-4-1-3-8(7-9)11-6-2-5-10-11;/h3-16,18-19H,17H2,1-2H3;3-16H,1-2H3;3-11H,1-2H3;1-7,12H;/q;-2;;;+2
InChIKeyMHVGKFFAGPPDDM-UHFFFAOYSA-N
MW1599.57 g/mol
LogP20.15
Rot. Bonds7

About CID 157266085

CID 157266085 (PubChem CID 157266085) has the molecular formula C88H67BrN12O2Pt and a molecular weight of 1599.57 g/mol.

Molecular Properties

Compound NameCID 157266085
PubChem CID157266085
Molecular FormulaC88H67BrN12O2Pt
Molecular Weight1599.57 g/mol
Exact Mass1597.43
IUPAC Name—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Cc4cccc(-n5cccn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cccn2)c1.[Pt+2]
InChIInChI=1S/C30H24N4.C29H20N4O.C20H15BrN2.C9H8N2O.Pt/c1-30(2)25-10-4-9-24-23-13-12-21(17-20-7-3-8-22(18-20)33-16-6-15-32-33)19-27(23)34(28(24)25)29-26(30)11-5-14-31-29;1-29(2)24-10-4-9-23-22-13-12-21(34-20-8-3-7-19(17-20)32-16-6-15-31-32)18-26(22)33(27(23)24)28-25(29)11-5-14-30-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;12-9-4-1-3-8(7-9)11-6-2-5-10-11;/h3-16,18-19H,17H2,1-2H3;3-16H,1-2H3;3-11H,1-2H3;1-7,12H;/q;-2;;;+2
InChIKeyMHVGKFFAGPPDDM-UHFFFAOYSA-N
XLogP20.15
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.57
LogP ≤ 520.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157266085?
The IUPAC name of CID 157266085 (CID 157266085) is not available.
What is the SMILES notation for CID 157266085?
The canonical SMILES for CID 157266085 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Cc4cccc(-n5cccn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cccn2)c1.[Pt+2].
What is the InChIKey of CID 157266085?
The InChIKey is MHVGKFFAGPPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4.C29H20N4O.C20H15BrN2.C9H8N2O.Pt/c1-30(2)25-10-4-9-24-23-13-12-21(17-20-7-3-8-22(18-20)33-16-6-15-32-33)19-27(23)34(28(24)25)29-26(30)11-5-14-31-29;1-29(2)24-10-4-9-23-22-13-12-21(34-20-8-3-7-19(17-20)32-16-6-15-31-32)18-26(22)33(27(23)24)28-25(29)11-5-14-30-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;12-9-4-1-3-8(7-9)11-6-2-5-10-11;/h3-16,18-19H,17H2,1-2H3;3-16H,1-2H3;3-11H,1-2H3;1-7,12H;/q;-2;;;+2.
What are the key properties of CID 157266085?
CID 157266085 has a molecular weight of 1599.57 g/mol, XLogP of 20.15, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157266085 is sourced from PubChem (CID 157266085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).