7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)

C52H45BN4OPtS — CID 166581913

About 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)

7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+) (PubChem CID 166581913) has the molecular formula C52H45BN4OPtS and a molecular weight of 979.92 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+).

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)
• PubChem CID: 166581913
• Molecular Formula: C52H45BN4OPtS
• Molecular Weight: 979.92 g/mol
• Exact Mass: 979.31
• IUPAC Name: 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)
• SMILES: CC(C)c1cccc(C(C)C)c1B1c2ccccc2-n2c(-c3[c-]c(Oc4[c-]c(-c5ncnc6c5sc5cc(CC(C)(C)C)ccc56)ccc4)ccc3)nc3cccc1c32.[Pt+2]
• InChI: InChI=1S/C52H45BN4OS.Pt/c1-31(2)38-18-12-19-39(32(3)4)46(38)53-41-20-8-9-23-44(41)57-49-42(53)21-13-22-43(49)56-51(57)35-15-11-17-37(28-35)58-36-16-10-14-34(27-36)47-50-48(55-30-54-47)40-25-24-33(26-45(40)59-50)29-52(5,6)7;/h8-26,30-32H,29H2,1-7H3;/q-2;+2
• InChIKey: KKAKUZIPFAEOBL-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.92
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)?

The IUPAC name of 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+) (CID 166581913) is 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+).

What is the SMILES notation for 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)?

The canonical SMILES for 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+) is CC(C)c1cccc(C(C)C)c1B1c2ccccc2-n2c(-c3[c-]c(Oc4[c-]c(-c5ncnc6c5sc5cc(CC(C)(C)C)ccc56)ccc4)ccc3)nc3cccc1c32.[Pt+2].

What is the InChIKey of 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)?

The InChIKey is KKAKUZIPFAEOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45BN4OS.Pt/c1-31(2)38-18-12-19-39(32(3)4)46(38)53-41-20-8-9-23-44(41)57-49-42(53)21-13-22-43(49)56-51(57)35-15-11-17-37(28-35)58-36-16-10-14-34(27-36)47-50-48(55-30-54-47)40-25-24-33(26-45(40)59-50)29-52(5,6)7;/h8-26,30-32H,29H2,1-7H3;/q-2;+2.

What are the key properties of 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)?

7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+) has a molecular weight of 979.92 g/mol, XLogP of 11.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+) is sourced from PubChem (CID 166581913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).