CID 160721976

C182H134Br2N20O5Pt2 — CID 160721976

IUPAC—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6cccc7c6n(c5c4)-c4ncccc4C7(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6ccccc6n6c5c4C(C)(C)c4cccnc4-6)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3ccccc3c3ccc(Br)c1c32.[C-]#[N+]C(=O)N=[Pt].[Pt+2]
InChIInChI=1S/C40H30N4O.C40H28N4O.C40H30N4O.2C20H15BrN2.C20H16N2O.C2N2O.2Pt/c2*1-39(2)29-11-5-9-27-25-17-15-23(21-33(25)43(35(27)29)37-31(39)13-7-19-41-37)45-24-16-18-26-28-10-6-12-30-36(28)44(34(26)22-24)38-32(40(30,3)4)14-8-20-42-38;1-39(2)28-12-7-11-26-25-17-16-23(22-32(25)44(35(26)28)37-29(39)13-8-20-41-37)45-33-19-18-27-24-10-5-6-15-31(24)43-36(27)34(33)40(3,4)30-14-9-21-42-38(30)43;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;1-20(2)14-7-5-11-22-19(14)23-16-8-4-3-6-12(16)13-9-10-15(21)17(20)18(13)23;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;1-4-2(3)5;;/h5-22H,1-4H3;5-20H,1-4H3;5-22H,1-4H3;2*3-11H,1-2H3;3-11,23H,1-2H3;;;/q;-2;;;;;;;+2
InChIKeyVCVRKYFBLVMDJA-UHFFFAOYSA-N
MW3231.17 g/mol
LogP45.26
Rot. Bonds6

About CID 160721976

CID 160721976 (PubChem CID 160721976) has the molecular formula C182H134Br2N20O5Pt2 and a molecular weight of 3231.17 g/mol.

Molecular Properties

Compound NameCID 160721976
PubChem CID160721976
Molecular FormulaC182H134Br2N20O5Pt2
Molecular Weight3231.17 g/mol
Exact Mass3226.85
IUPAC Name—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6cccc7c6n(c5c4)-c4ncccc4C7(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6ccccc6n6c5c4C(C)(C)c4cccnc4-6)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3ccccc3c3ccc(Br)c1c32.[C-]#[N+]C(=O)N=[Pt].[Pt+2]
InChIInChI=1S/C40H30N4O.C40H28N4O.C40H30N4O.2C20H15BrN2.C20H16N2O.C2N2O.2Pt/c2*1-39(2)29-11-5-9-27-25-17-15-23(21-33(25)43(35(27)29)37-31(39)13-7-19-41-37)45-24-16-18-26-28-10-6-12-30-36(28)44(34(26)22-24)38-32(40(30,3)4)14-8-20-42-38;1-39(2)28-12-7-11-26-25-17-16-23(22-32(25)44(35(26)28)37-29(39)13-8-20-41-37)45-33-19-18-27-24-10-5-6-15-31(24)43-36(27)34(33)40(3,4)30-14-9-21-42-38(30)43;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;1-20(2)14-7-5-11-22-19(14)23-16-8-4-3-6-12(16)13-9-10-15(21)17(20)18(13)23;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;1-4-2(3)5;;/h5-22H,1-4H3;5-20H,1-4H3;5-22H,1-4H3;2*3-11H,1-2H3;3-11,23H,1-2H3;;;/q;-2;;;;;;;+2
InChIKeyVCVRKYFBLVMDJA-UHFFFAOYSA-N
XLogP45.26
TPSA242.09 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003231.17
LogP ≤ 545.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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 160721976?
The IUPAC name of CID 160721976 (CID 160721976) is not available.
What is the SMILES notation for CID 160721976?
The canonical SMILES for CID 160721976 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6cccc7c6n(c5c4)-c4ncccc4C7(C)C)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6ccccc6n6c5c4C(C)(C)c4cccnc4-6)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3ccccc3c3ccc(Br)c1c32.[C-]#[N+]C(=O)N=[Pt].[Pt+2].
What is the InChIKey of CID 160721976?
The InChIKey is VCVRKYFBLVMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O.C40H28N4O.C40H30N4O.2C20H15BrN2.C20H16N2O.C2N2O.2Pt/c2*1-39(2)29-11-5-9-27-25-17-15-23(21-33(25)43(35(27)29)37-31(39)13-7-19-41-37)45-24-16-18-26-28-10-6-12-30-36(28)44(34(26)22-24)38-32(40(30,3)4)14-8-20-42-38;1-39(2)28-12-7-11-26-25-17-16-23(22-32(25)44(35(26)28)37-29(39)13-8-20-41-37)45-33-19-18-27-24-10-5-6-15-31(24)43-36(27)34(33)40(3,4)30-14-9-21-42-38(30)43;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;1-20(2)14-7-5-11-22-19(14)23-16-8-4-3-6-12(16)13-9-10-15(21)17(20)18(13)23;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;1-4-2(3)5;;/h5-22H,1-4H3;5-20H,1-4H3;5-22H,1-4H3;2*3-11H,1-2H3;3-11,23H,1-2H3;;;/q;-2;;;;;;;+2.
What are the key properties of CID 160721976?
CID 160721976 has a molecular weight of 3231.17 g/mol, XLogP of 45.26, 6 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160721976 is sourced from PubChem (CID 160721976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).