CID 157293435

C119H72N18O4Pt4-6 — CID 157293435

IUPAC—
SMILESCN1C=NN(c2[c-]c(Oc3[c-]c4c5c(ccc6cccc(c65)n4-c4ccccn4)c3)ccc2)[CH-]1.Cn1ccnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.Cn1ncnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)cccc1-c1cc(-c2ccccc2)n[n-]1
InChIInChI=1S/C34H19N4O.C29H18N4O.C28H17N5O.C28H18N5O.4Pt/c1-2-8-22(9-3-1)28-21-29(37-36-28)24-11-6-12-26(18-24)39-27-19-25-16-15-23-10-7-13-30-33(23)34(25)31(20-27)38(30)32-14-4-5-17-35-32;1-32-15-14-31-29(32)21-7-4-8-22(17-21)34-23-16-20-12-11-19-6-5-9-24-27(19)28(20)25(18-23)33(24)26-10-2-3-13-30-26;1-32-28(30-17-31-32)20-7-4-8-21(15-20)34-22-14-19-12-11-18-6-5-9-23-26(18)27(19)24(16-22)33(23)25-10-2-3-13-29-25;1-31-17-30-32(18-31)21-7-5-8-22(15-21)34-23-14-20-12-11-19-6-4-9-24-27(19)28(20)25(16-23)33(24)26-10-2-3-13-29-26;;;;/h1-17,19,21H;2-16H,1H3;2-14,17H,1H3;2-14,17-18H,1H3;;;;/q-3;2*-2;-3;;;2*+2
InChIKeyBPAVUICEJUNCCV-UHFFFAOYSA-N
MW2598.32 g/mol
LogP26.34
Rot. Bonds17

About CID 157293435

CID 157293435 (PubChem CID 157293435) has the molecular formula C119H72N18O4Pt4-6 and a molecular weight of 2598.32 g/mol.

Molecular Properties

Compound NameCID 157293435
PubChem CID157293435
Molecular FormulaC119H72N18O4Pt4-6
Molecular Weight2598.32 g/mol
Exact Mass2596.46
IUPAC Name—
SMILESCN1C=NN(c2[c-]c(Oc3[c-]c4c5c(ccc6cccc(c65)n4-c4ccccn4)c3)ccc2)[CH-]1.Cn1ccnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.Cn1ncnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)cccc1-c1cc(-c2ccccc2)n[n-]1
InChIInChI=1S/C34H19N4O.C29H18N4O.C28H17N5O.C28H18N5O.4Pt/c1-2-8-22(9-3-1)28-21-29(37-36-28)24-11-6-12-26(18-24)39-27-19-25-16-15-23-10-7-13-30-33(23)34(25)31(20-27)38(30)32-14-4-5-17-35-32;1-32-15-14-31-29(32)21-7-4-8-22(17-21)34-23-16-20-12-11-19-6-5-9-24-27(19)28(20)25(18-23)33(24)26-10-2-3-13-30-26;1-32-28(30-17-31-32)20-7-4-8-21(15-20)34-22-14-19-12-11-18-6-5-9-23-26(18)27(19)24(16-22)33(23)25-10-2-3-13-29-25;1-31-17-30-32(18-31)21-7-5-8-22(15-21)34-23-14-20-12-11-19-6-4-9-24-27(19)28(20)25(16-23)33(24)26-10-2-3-13-29-26;;;;/h1-17,19,21H;2-16H,1H3;2-14,17H,1H3;2-14,17-18H,1H3;;;;/q-3;2*-2;-3;;;2*+2
InChIKeyBPAVUICEJUNCCV-UHFFFAOYSA-N
XLogP26.34
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002598.32
LogP ≤ 526.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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 157293435?
The IUPAC name of CID 157293435 (CID 157293435) is not available.
What is the SMILES notation for CID 157293435?
The canonical SMILES for CID 157293435 is CN1C=NN(c2[c-]c(Oc3[c-]c4c5c(ccc6cccc(c65)n4-c4ccccn4)c3)ccc2)[CH-]1.Cn1ccnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.Cn1ncnc1-c1[c-]c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)ccc1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(Oc2[c-]c3c4c(ccc5cccc(c54)n3-c3ccccn3)c2)cccc1-c1cc(-c2ccccc2)n[n-]1.
What is the InChIKey of CID 157293435?
The InChIKey is BPAVUICEJUNCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N4O.C29H18N4O.C28H17N5O.C28H18N5O.4Pt/c1-2-8-22(9-3-1)28-21-29(37-36-28)24-11-6-12-26(18-24)39-27-19-25-16-15-23-10-7-13-30-33(23)34(25)31(20-27)38(30)32-14-4-5-17-35-32;1-32-15-14-31-29(32)21-7-4-8-22(17-21)34-23-16-20-12-11-19-6-5-9-24-27(19)28(20)25(18-23)33(24)26-10-2-3-13-30-26;1-32-28(30-17-31-32)20-7-4-8-21(15-20)34-22-14-19-12-11-18-6-5-9-23-26(18)27(19)24(16-22)33(23)25-10-2-3-13-29-25;1-31-17-30-32(18-31)21-7-5-8-22(15-21)34-23-14-20-12-11-19-6-4-9-24-27(19)28(20)25(16-23)33(24)26-10-2-3-13-29-26;;;;/h1-17,19,21H;2-16H,1H3;2-14,17H,1H3;2-14,17-18H,1H3;;;;/q-3;2*-2;-3;;;2*+2.
What are the key properties of CID 157293435?
CID 157293435 has a molecular weight of 2598.32 g/mol, XLogP of 26.34, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157293435 is sourced from PubChem (CID 157293435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).