CID 157158757

C174H123B3N18Pt3 — CID 157158757

About CID 157158757

CID 157158757 (PubChem CID 157158757) has the molecular formula C174H123B3N18Pt3 and a molecular weight of 3083.69 g/mol.

Molecular Properties

• Compound Name: CID 157158757
• PubChem CID: 157158757
• Molecular Formula: C174H123B3N18Pt3
• Molecular Weight: 3083.69 g/mol
• Exact Mass: 3081.94
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4nc5ccccc5n4-c4ccccc4)[c-]c3B3c4[c-]c5c(cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)c2ccccc2n5-c2ccccn2)cc1.Cc1cccc(C)c1N1c2ccc(-c3nc4ccccc4n3-c3ccccc3)[c-]c2B2c3[c-]c4c(cc3N(c3c(C)cccc3C)c3cccc1c32)c1ccccc1n4-c1ccccn1.[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nc3ccccc3n2-c2ccccc2)ccc2c1B1c3[c-]c4c(cc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1)c1ccccc1n4-c1ccccn1
• InChI: InChI=1S/C62H49BN6.C58H41BN6.C54H33BN6.3Pt/c1-61(2,3)41-27-31-44(32-28-41)66-52-35-26-40(60-65-50-20-11-13-22-53(50)68(60)43-17-8-7-9-18-43)37-48(52)63-49-39-56-47(46-19-10-12-21-51(46)69(56)58-25-14-15-36-64-58)38-57(49)67(55-24-16-23-54(66)59(55)63)45-33-29-42(30-34-45)62(4,5)6;1-36-17-14-18-37(2)56(36)64-48-31-30-40(58-61-46-24-9-11-26-49(46)62(58)41-21-6-5-7-22-41)33-44(48)59-45-35-52-43(42-23-8-10-25-47(42)63(52)54-29-12-13-32-60-54)34-53(45)65(51-28-16-27-50(64)55(51)59)57-38(3)19-15-20-39(57)4;1-4-17-37(18-5-1)58-46-31-30-36(54-57-44-24-11-13-26-47(44)60(54)39-21-8-3-9-22-39)33-42(46)55-43-35-50-41(40-23-10-12-25-45(40)61(50)52-29-14-15-32-56-52)34-51(43)59(38-19-6-2-7-20-38)49-28-16-27-48(58)53(49)55;;;/h7-36,38H,1-6H3;5-32,34H,1-4H3;1-32,34H;;;/q3*-2;3*+2
• InChIKey: QTLCUFNIEVCDMF-UHFFFAOYSA-N
• XLogP: 36.42
• TPSA: 126.36 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3083.69
LogP ≤ 5	36.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 CID 157158757?

The IUPAC name of CID 157158757 (CID 157158757) is not available.

What is the SMILES notation for CID 157158757?

The canonical SMILES for CID 157158757 is CC(C)(C)c1ccc(N2c3ccc(-c4nc5ccccc5n4-c4ccccc4)[c-]c3B3c4[c-]c5c(cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)c2ccccc2n5-c2ccccn2)cc1.Cc1cccc(C)c1N1c2ccc(-c3nc4ccccc4n3-c3ccccc3)[c-]c2B2c3[c-]c4c(cc3N(c3c(C)cccc3C)c3cccc1c32)c1ccccc1n4-c1ccccn1.[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nc3ccccc3n2-c2ccccc2)ccc2c1B1c3[c-]c4c(cc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1)c1ccccc1n4-c1ccccn1.

What is the InChIKey of CID 157158757?

The InChIKey is QTLCUFNIEVCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49BN6.C58H41BN6.C54H33BN6.3Pt/c1-61(2,3)41-27-31-44(32-28-41)66-52-35-26-40(60-65-50-20-11-13-22-53(50)68(60)43-17-8-7-9-18-43)37-48(52)63-49-39-56-47(46-19-10-12-21-51(46)69(56)58-25-14-15-36-64-58)38-57(49)67(55-24-16-23-54(66)59(55)63)45-33-29-42(30-34-45)62(4,5)6;1-36-17-14-18-37(2)56(36)64-48-31-30-40(58-61-46-24-9-11-26-49(46)62(58)41-21-6-5-7-22-41)33-44(48)59-45-35-52-43(42-23-8-10-25-47(42)63(52)54-29-12-13-32-60-54)34-53(45)65(51-28-16-27-50(64)55(51)59)57-38(3)19-15-20-39(57)4;1-4-17-37(18-5-1)58-46-31-30-36(54-57-44-24-11-13-26-47(44)60(54)39-21-8-3-9-22-39)33-42(46)55-43-35-50-41(40-23-10-12-25-45(40)61(50)52-29-14-15-32-56-52)34-51(43)59(38-19-6-2-7-20-38)49-28-16-27-48(58)53(49)55;;;/h7-36,38H,1-6H3;5-32,34H,1-4H3;1-32,34H;;;/q3*-2;3*+2.

What are the key properties of CID 157158757?

CID 157158757 has a molecular weight of 3083.69 g/mol, XLogP of 36.42, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157158757 is sourced from PubChem (CID 157158757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).