CID 162167000

C157H112FN22O10Pt5- — CID 162167000

IUPAC—
SMILESC=C(O)c1cccc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)n1.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(Oc4ccccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3cccc(Oc4[c-]cccc4)n3)[c-]c1c1nc3ccccc3n21.Cc1nc(C)c(Oc2ccccn2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.Cc1nc(F)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1Oc1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C33H25N5O2.C32H22FN5O2.2C32H22N4O2.C28H21N4O2.5Pt/c1-19(2)23-10-9-13-27-31(23)32-24(33-37-25-11-5-6-12-26(25)38(27)33)16-22(18-35-32)39-28-17-29(21(4)36-20(28)3)40-30-14-7-8-15-34-30;1-18(2)21-9-8-12-25-29(21)30-22(32-37-23-10-4-5-11-24(23)38(25)32)15-20(17-35-30)39-27-16-26(19(3)36-31(27)33)40-28-13-6-7-14-34-28;1-20(2)24-11-8-14-28-30(24)31-25(32-35-26-12-3-4-13-27(26)36(28)32)18-23(19-34-31)37-21-9-7-10-22(17-21)38-29-15-5-6-16-33-29;1-20(2)23-12-8-15-27-30(23)31-24(32-34-25-13-6-7-14-26(25)36(27)32)18-22(19-33-31)38-29-17-9-16-28(35-29)37-21-10-4-3-5-11-21;1-16(2)19-8-6-12-24-26(19)27-20(28-31-22-9-4-5-11-23(22)32(24)28)14-18(15-29-27)34-25-13-7-10-21(30-25)17(3)33;;;;;/h5-15,18-19H,1-4H3;4-14,17-18H,1-3H3;3-16,19-20H,1-2H3;3-10,12-17,19-20H,1-2H3;4-13,15-16,33H,3H2,1-2H3;;;;;/q4*-2;-1;;4*+2
InChIKeyPUNGVZPSGGTPIW-UHFFFAOYSA-N
MW3461.15 g/mol
LogP38.24
Rot. Bonds24

About CID 162167000

CID 162167000 (PubChem CID 162167000) has the molecular formula C157H112FN22O10Pt5- and a molecular weight of 3461.15 g/mol.

Molecular Properties

Compound NameCID 162167000
PubChem CID162167000
Molecular FormulaC157H112FN22O10Pt5-
Molecular Weight3461.15 g/mol
Exact Mass3458.72
IUPAC Name—
SMILESC=C(O)c1cccc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)n1.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(Oc4ccccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3cccc(Oc4[c-]cccc4)n3)[c-]c1c1nc3ccccc3n21.Cc1nc(C)c(Oc2ccccn2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.Cc1nc(F)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1Oc1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C33H25N5O2.C32H22FN5O2.2C32H22N4O2.C28H21N4O2.5Pt/c1-19(2)23-10-9-13-27-31(23)32-24(33-37-25-11-5-6-12-26(25)38(27)33)16-22(18-35-32)39-28-17-29(21(4)36-20(28)3)40-30-14-7-8-15-34-30;1-18(2)21-9-8-12-25-29(21)30-22(32-37-23-10-4-5-11-24(23)38(25)32)15-20(17-35-30)39-27-16-26(19(3)36-31(27)33)40-28-13-6-7-14-34-28;1-20(2)24-11-8-14-28-30(24)31-25(32-35-26-12-3-4-13-27(26)36(28)32)18-23(19-34-31)37-21-9-7-10-22(17-21)38-29-15-5-6-16-33-29;1-20(2)23-12-8-15-27-30(23)31-24(32-34-25-13-6-7-14-26(25)36(27)32)18-22(19-33-31)38-29-17-9-16-28(35-29)37-21-10-4-3-5-11-21;1-16(2)19-8-6-12-24-26(19)27-20(28-31-22-9-4-5-11-23(22)32(24)28)14-18(15-29-27)34-25-13-7-10-21(30-25)17(3)33;;;;;/h5-15,18-19H,1-4H3;4-14,17-18H,1-3H3;3-16,19-20H,1-2H3;3-10,12-17,19-20H,1-2H3;4-13,15-16,33H,3H2,1-2H3;;;;;/q4*-2;-1;;4*+2
InChIKeyPUNGVZPSGGTPIW-UHFFFAOYSA-N
XLogP38.24
TPSA344.48 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003461.15
LogP ≤ 538.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162167000?
The IUPAC name of CID 162167000 (CID 162167000) is not available.
What is the SMILES notation for CID 162167000?
The canonical SMILES for CID 162167000 is C=C(O)c1cccc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)n1.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(Oc4ccccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3cccc(Oc4[c-]cccc4)n3)[c-]c1c1nc3ccccc3n21.Cc1nc(C)c(Oc2ccccn2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.Cc1nc(F)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1Oc1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 162167000?
The InChIKey is PUNGVZPSGGTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O2.C32H22FN5O2.2C32H22N4O2.C28H21N4O2.5Pt/c1-19(2)23-10-9-13-27-31(23)32-24(33-37-25-11-5-6-12-26(25)38(27)33)16-22(18-35-32)39-28-17-29(21(4)36-20(28)3)40-30-14-7-8-15-34-30;1-18(2)21-9-8-12-25-29(21)30-22(32-37-23-10-4-5-11-24(23)38(25)32)15-20(17-35-30)39-27-16-26(19(3)36-31(27)33)40-28-13-6-7-14-34-28;1-20(2)24-11-8-14-28-30(24)31-25(32-35-26-12-3-4-13-27(26)36(28)32)18-23(19-34-31)37-21-9-7-10-22(17-21)38-29-15-5-6-16-33-29;1-20(2)23-12-8-15-27-30(23)31-24(32-34-25-13-6-7-14-26(25)36(27)32)18-22(19-33-31)38-29-17-9-16-28(35-29)37-21-10-4-3-5-11-21;1-16(2)19-8-6-12-24-26(19)27-20(28-31-22-9-4-5-11-23(22)32(24)28)14-18(15-29-27)34-25-13-7-10-21(30-25)17(3)33;;;;;/h5-15,18-19H,1-4H3;4-14,17-18H,1-3H3;3-16,19-20H,1-2H3;3-10,12-17,19-20H,1-2H3;4-13,15-16,33H,3H2,1-2H3;;;;;/q4*-2;-1;;4*+2.
What are the key properties of CID 162167000?
CID 162167000 has a molecular weight of 3461.15 g/mol, XLogP of 38.24, 24 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162167000 is sourced from PubChem (CID 162167000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).