CID 157427966

C136H97BrN20O4Pt2 — CID 157427966

IUPAC—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5cc(-c6cccnc6)cn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1.[Pt+2].[Pt+2]
InChIInChI=1S/C34H25N5O.2C34H23N5O.C20H15BrN2.C14H11N3O.2Pt/c3*1-34(2)29-11-4-10-28-27-14-13-26(18-31(27)39(32(28)29)33-30(34)12-6-16-36-33)40-25-9-3-8-24(17-25)38-21-23(20-37-38)22-7-5-15-35-19-22;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;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;;/h3-21H,1-2H3;2*3-16,19-21H,1-2H3;3-11H,1-2H3;1-10,18H;;/q;2*-2;;;2*+2
InChIKeyFMZOQPNBAKVPHW-UHFFFAOYSA-N
MW2545.47 g/mol
LogP30.99
Rot. Bonds14

About CID 157427966

CID 157427966 (PubChem CID 157427966) has the molecular formula C136H97BrN20O4Pt2 and a molecular weight of 2545.47 g/mol.

Molecular Properties

Compound NameCID 157427966
PubChem CID157427966
Molecular FormulaC136H97BrN20O4Pt2
Molecular Weight2545.47 g/mol
Exact Mass2542.65
IUPAC Name—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5cc(-c6cccnc6)cn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1.[Pt+2].[Pt+2]
InChIInChI=1S/C34H25N5O.2C34H23N5O.C20H15BrN2.C14H11N3O.2Pt/c3*1-34(2)29-11-4-10-28-27-14-13-26(18-31(27)39(32(28)29)33-30(34)12-6-16-36-33)40-25-9-3-8-24(17-25)38-21-23(20-37-38)22-7-5-15-35-19-22;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;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;;/h3-21H,1-2H3;2*3-16,19-21H,1-2H3;3-11H,1-2H3;1-10,18H;;/q;2*-2;;;2*+2
InChIKeyFMZOQPNBAKVPHW-UHFFFAOYSA-N
XLogP30.99
TPSA242.04 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002545.47
LogP ≤ 530.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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 157427966?
The IUPAC name of CID 157427966 (CID 157427966) is not available.
What is the SMILES notation for CID 157427966?
The canonical SMILES for CID 157427966 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5cc(-c6cccnc6)cn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5cc(-c6cccnc6)cn5)c4)ccc3c3cccc1c32.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1.[Pt+2].[Pt+2].
What is the InChIKey of CID 157427966?
The InChIKey is FMZOQPNBAKVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O.2C34H23N5O.C20H15BrN2.C14H11N3O.2Pt/c3*1-34(2)29-11-4-10-28-27-14-13-26(18-31(27)39(32(28)29)33-30(34)12-6-16-36-33)40-25-9-3-8-24(17-25)38-21-23(20-37-38)22-7-5-15-35-19-22;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;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;;/h3-21H,1-2H3;2*3-16,19-21H,1-2H3;3-11H,1-2H3;1-10,18H;;/q;2*-2;;;2*+2.
What are the key properties of CID 157427966?
CID 157427966 has a molecular weight of 2545.47 g/mol, XLogP of 30.99, 14 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157427966 is sourced from PubChem (CID 157427966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).