CID 158958109

C181H118N16O5Pt5 — CID 158958109

About CID 158958109

CID 158958109 (PubChem CID 158958109) has the molecular formula C181H118N16O5Pt5 and a molecular weight of 3572.43 g/mol.

Molecular Properties

• Compound Name: CID 158958109
• PubChem CID: 158958109
• Molecular Formula: C181H118N16O5Pt5
• Molecular Weight: 3572.43 g/mol
• Exact Mass: 3569.77
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)[c-]c(-c2nccc3ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3c2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)cc3ccccc23)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cc2ccccc2c1Oc1[c-]c2c(cc1)c1ccccc1n1c3ccccc3nc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)cccc1-c1nccc2ccccc12
• InChI: InChI=1S/2C38H27N3O.C37H26N4O.2C34H19N3O.5Pt/c1-38(2,3)26-18-19-39-33(22-26)25-20-24-10-4-5-11-28(24)36(21-25)42-27-16-17-29-30-12-6-8-14-34(30)41-35-15-9-7-13-32(35)40-37(41)31(29)23-27;1-38(2,3)26-20-25(36-29-11-5-4-10-24(29)18-19-39-36)21-28(22-26)42-27-16-17-30-31-12-6-8-14-34(31)41-35-15-9-7-13-33(35)40-37(41)32(30)23-27;1-37(2,3)24-16-18-38-32(20-24)29-22-26(19-23-9-4-5-10-27(23)29)42-25-14-15-28-30(21-25)36-40-31-11-6-7-12-33(31)41(36)34-13-8-17-39-35(28)34;1-2-10-25-22(9-1)19-23(29-12-7-8-18-35-29)20-33(25)38-24-16-17-26-27-11-3-5-14-31(27)37-32-15-6-4-13-30(32)36-34(37)28(26)21-24;1-2-11-26-22(8-1)18-19-35-33(26)23-9-7-10-24(20-23)38-25-16-17-27-28-12-3-5-14-31(28)37-32-15-6-4-13-30(32)36-34(37)29(27)21-25;;;;;/h2*4-20,22H,1-3H3;4-20H,1-3H3;2*1-19H;;;;;/q5*-2;5*+2
• InChIKey: QDNPELJMGOFPNJ-UHFFFAOYSA-N
• XLogP: 45.28
• TPSA: 209.99 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3572.43
LogP ≤ 5	45.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158958109?

The IUPAC name of CID 158958109 (CID 158958109) is not available.

What is the SMILES notation for CID 158958109?

The canonical SMILES for CID 158958109 is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)[c-]c(-c2nccc3ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3c2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)cc3ccccc23)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cc2ccccc2c1Oc1[c-]c2c(cc1)c1ccccc1n1c3ccccc3nc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)cccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158958109?

The InChIKey is QDNPELJMGOFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H27N3O.C37H26N4O.2C34H19N3O.5Pt/c1-38(2,3)26-18-19-39-33(22-26)25-20-24-10-4-5-11-28(24)36(21-25)42-27-16-17-29-30-12-6-8-14-34(30)41-35-15-9-7-13-32(35)40-37(41)31(29)23-27;1-38(2,3)26-20-25(36-29-11-5-4-10-24(29)18-19-39-36)21-28(22-26)42-27-16-17-30-31-12-6-8-14-34(31)41-35-15-9-7-13-33(35)40-37(41)32(30)23-27;1-37(2,3)24-16-18-38-32(20-24)29-22-26(19-23-9-4-5-10-27(23)29)42-25-14-15-28-30(21-25)36-40-31-11-6-7-12-33(31)41(36)34-13-8-17-39-35(28)34;1-2-10-25-22(9-1)19-23(29-12-7-8-18-35-29)20-33(25)38-24-16-17-26-27-11-3-5-14-31(27)37-32-15-6-4-13-30(32)36-34(37)28(26)21-24;1-2-11-26-22(8-1)18-19-35-33(26)23-9-7-10-24(20-23)38-25-16-17-27-28-12-3-5-14-31(28)37-32-15-6-4-13-30(32)36-34(37)29(27)21-25;;;;;/h2*4-20,22H,1-3H3;4-20H,1-3H3;2*1-19H;;;;;/q5*-2;5*+2.

What are the key properties of CID 158958109?

CID 158958109 has a molecular weight of 3572.43 g/mol, XLogP of 45.28, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158958109 is sourced from PubChem (CID 158958109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).