CID 157341604

C145H97N13O4Pt5S-10 — CID 157341604

IUPAC—
SMILESO=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(C2C=CC=C[N-]2)ccc1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(C2C=CC=C[N-]2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(C2C=CC=C[N-]2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H29N4.C40H28N3.C23H15N2O.C22H12N2O2.C20H13N2OS.5Pt/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;/h1-28,39H;1-27,39H;1-14,21H;1-12H;1-6,8-13,23H;;;;;/q3*-3;-2;-1;;;;;+2
InChIKeyOOUIUCBZWOYHEX-UHFFFAOYSA-N
MW3092.91 g/mol
LogP36.86
Rot. Bonds22

About CID 157341604

CID 157341604 (PubChem CID 157341604) has the molecular formula C145H97N13O4Pt5S-10 and a molecular weight of 3092.91 g/mol.

Molecular Properties

Compound NameCID 157341604
PubChem CID157341604
Molecular FormulaC145H97N13O4Pt5S-10
Molecular Weight3092.91 g/mol
Exact Mass3090.58
IUPAC Name—
SMILESO=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(C2C=CC=C[N-]2)ccc1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(C2C=CC=C[N-]2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(C2C=CC=C[N-]2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H29N4.C40H28N3.C23H15N2O.C22H12N2O2.C20H13N2OS.5Pt/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;/h1-28,39H;1-27,39H;1-14,21H;1-12H;1-6,8-13,23H;;;;;/q3*-3;-2;-1;;;;;+2
InChIKeyOOUIUCBZWOYHEX-UHFFFAOYSA-N
XLogP36.86
TPSA198.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003092.91
LogP ≤ 536.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157341604?
The IUPAC name of CID 157341604 (CID 157341604) is not available.
What is the SMILES notation for CID 157341604?
The canonical SMILES for CID 157341604 is O=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(C2C=CC=C[N-]2)ccc1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(C2C=CC=C[N-]2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(C2C=CC=C[N-]2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2.
What is the InChIKey of CID 157341604?
The InChIKey is OOUIUCBZWOYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N4.C40H28N3.C23H15N2O.C22H12N2O2.C20H13N2OS.5Pt/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;/h1-28,39H;1-27,39H;1-14,21H;1-12H;1-6,8-13,23H;;;;;/q3*-3;-2;-1;;;;;+2.
What are the key properties of CID 157341604?
CID 157341604 has a molecular weight of 3092.91 g/mol, XLogP of 36.86, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157341604 is sourced from PubChem (CID 157341604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).