CID 157120872

C138H103N25O4Pt4-6 — CID 157120872

IUPAC—
SMILESCC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cc5ccccc5n4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(N4[CH-]N(C)c5cccnc54)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1ncc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1N1[CH-]N(C)c2cccnc21.Cc1nc(C)c(-n2cc3ccccc3n2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C36H30N7O.C35H26N6O.C34H23N5O.C33H24N7O.4Pt/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42;1-20(2)25-11-9-15-30-33(25)34-26(35-38-28-13-7-8-14-29(28)41(30)35)16-24(18-36-34)42-32-17-31(21(3)37-22(32)4)40-19-23-10-5-6-12-27(23)39-40;1-21(2)26-12-8-16-31-32(26)33-27(34-36-29-14-5-6-15-30(29)39(31)34)18-25(19-35-33)40-24-11-7-10-23(17-24)38-20-22-9-3-4-13-28(22)37-38;1-20(2)24-8-6-11-28-30(24)31-25(32-37-26-9-4-5-10-27(26)40(28)32)15-23(18-36-31)41-22-14-21(16-34-17-22)39-19-38(3)29-12-7-13-35-33(29)39;;;;/h6-15,18-22H,1-5H3;5-15,18-20H,1-4H3;3-16,19-21H,1-2H3;4-13,16-20H,1-3H3;;;;/q-3;2*-2;-3;;;2*+2
InChIKeyPUIPUGPSTCFQPX-UHFFFAOYSA-N
MW2955.82 g/mol
LogP31.62
Rot. Bonds17

About CID 157120872

CID 157120872 (PubChem CID 157120872) has the molecular formula C138H103N25O4Pt4-6 and a molecular weight of 2955.82 g/mol.

Molecular Properties

Compound NameCID 157120872
PubChem CID157120872
Molecular FormulaC138H103N25O4Pt4-6
Molecular Weight2955.82 g/mol
Exact Mass2953.72
IUPAC Name—
SMILESCC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cc5ccccc5n4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(N4[CH-]N(C)c5cccnc54)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1ncc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1N1[CH-]N(C)c2cccnc21.Cc1nc(C)c(-n2cc3ccccc3n2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C36H30N7O.C35H26N6O.C34H23N5O.C33H24N7O.4Pt/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42;1-20(2)25-11-9-15-30-33(25)34-26(35-38-28-13-7-8-14-29(28)41(30)35)16-24(18-36-34)42-32-17-31(21(3)37-22(32)4)40-19-23-10-5-6-12-27(23)39-40;1-21(2)26-12-8-16-31-32(26)33-27(34-36-29-14-5-6-15-30(29)39(31)34)18-25(19-35-33)40-24-11-7-10-23(17-24)38-20-22-9-3-4-13-28(22)37-38;1-20(2)24-8-6-11-28-30(24)31-25(32-37-26-9-4-5-10-27(26)40(28)32)15-23(18-36-31)41-22-14-21(16-34-17-22)39-19-38(3)29-12-7-13-35-33(29)39;;;;/h6-15,18-22H,1-5H3;5-15,18-20H,1-4H3;3-16,19-21H,1-2H3;4-13,16-20H,1-3H3;;;;/q-3;2*-2;-3;;;2*+2
InChIKeyPUIPUGPSTCFQPX-UHFFFAOYSA-N
XLogP31.62
TPSA270.73 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002955.82
LogP ≤ 531.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'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 157120872?
The IUPAC name of CID 157120872 (CID 157120872) is not available.
What is the SMILES notation for CID 157120872?
The canonical SMILES for CID 157120872 is CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cc5ccccc5n4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(N4[CH-]N(C)c5cccnc54)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1ncc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1N1[CH-]N(C)c2cccnc21.Cc1nc(C)c(-n2cc3ccccc3n2)[c-]c1Oc1[c-]c2c(nc1)c1c(C(C)C)cccc1n1c3ccccc3nc21.[Pt+2].[Pt+2].[Pt].[Pt].
What is the InChIKey of CID 157120872?
The InChIKey is PUIPUGPSTCFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N7O.C35H26N6O.C34H23N5O.C33H24N7O.4Pt/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42;1-20(2)25-11-9-15-30-33(25)34-26(35-38-28-13-7-8-14-29(28)41(30)35)16-24(18-36-34)42-32-17-31(21(3)37-22(32)4)40-19-23-10-5-6-12-27(23)39-40;1-21(2)26-12-8-16-31-32(26)33-27(34-36-29-14-5-6-15-30(29)39(31)34)18-25(19-35-33)40-24-11-7-10-23(17-24)38-20-22-9-3-4-13-28(22)37-38;1-20(2)24-8-6-11-28-30(24)31-25(32-37-26-9-4-5-10-27(26)40(28)32)15-23(18-36-31)41-22-14-21(16-34-17-22)39-19-38(3)29-12-7-13-35-33(29)39;;;;/h6-15,18-22H,1-5H3;5-15,18-20H,1-4H3;3-16,19-21H,1-2H3;4-13,16-20H,1-3H3;;;;/q-3;2*-2;-3;;;2*+2.
What are the key properties of CID 157120872?
CID 157120872 has a molecular weight of 2955.82 g/mol, XLogP of 31.62, 17 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157120872 is sourced from PubChem (CID 157120872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).