CID 158077572

C184H206B3Br5IrN2O5-2 — CID 158077572

About CID 158077572

CID 158077572 (PubChem CID 158077572) has the molecular formula C184H206B3Br5IrN2O5-2 and a molecular weight of 3149.85 g/mol.

Molecular Properties

• Compound Name: CID 158077572
• PubChem CID: 158077572
• Molecular Formula: C184H206B3Br5IrN2O5-2
• Molecular Weight: 3149.85 g/mol
• Exact Mass: 3144.18
• IUPAC Name: —
• SMILES: Brc1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cc[c-]c(-c5ccccn5)c4)cc31)c1cc(Br)ccc1-2.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c(cc21)-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1.[B]c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc3c(cc1-2)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)ccc1-3.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C68H92B2O4.C52H76BBr.C36H20Br2N.C15H10N.C13H8Br2O.Ir/c1-17-19-21-23-25-27-41-67(42-28-26-24-22-20-18-2)57-43-51(69-71-63(9,10)64(11,12)72-69)37-39-53(57)55-46-60-56(45-58(55)67)54-40-38-52(70-73-65(13,14)66(15,16)74-70)44-59(54)68(60,49-33-29-47(30-34-49)61(3,4)5)50-35-31-48(32-36-50)62(6,7)8;1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-39-50-46(40-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4;37-25-12-15-29-30-16-13-26(38)21-34(30)36(33(29)20-25)31-9-2-1-8-27(31)28-14-11-23(19-32(28)36)22-6-5-7-24(18-22)35-10-3-4-17-39-35;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;/h29-40,43-46H,17-28,41-42H2,1-16H3;29-32,37-40H,5-28,33-36H2,1-4H3;1-6,8-21H;1-7,9-11H;1-8H;/q;;2*-1
• InChIKey: DCCRUEBIJKTSBX-UHFFFAOYSA-N
• XLogP: 52.02
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3149.85
LogP ≤ 5	52.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 158077572?

The IUPAC name of CID 158077572 (CID 158077572) is not available.

What is the SMILES notation for CID 158077572?

The canonical SMILES for CID 158077572 is Brc1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cc[c-]c(-c5ccccn5)c4)cc31)c1cc(Br)ccc1-2.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c(cc21)-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1.[B]c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc3c(cc1-2)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)ccc1-3.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158077572?

The InChIKey is DCCRUEBIJKTSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92B2O4.C52H76BBr.C36H20Br2N.C15H10N.C13H8Br2O.Ir/c1-17-19-21-23-25-27-41-67(42-28-26-24-22-20-18-2)57-43-51(69-71-63(9,10)64(11,12)72-69)37-39-53(57)55-46-60-56(45-58(55)67)54-40-38-52(70-73-65(13,14)66(15,16)74-70)44-59(54)68(60,49-33-29-47(30-34-49)61(3,4)5)50-35-31-48(32-36-50)62(6,7)8;1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-39-50-46(40-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4;37-25-12-15-29-30-16-13-26(38)21-34(30)36(33(29)20-25)31-9-2-1-8-27(31)28-14-11-23(19-32(28)36)22-6-5-7-24(18-22)35-10-3-4-17-39-35;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;/h29-40,43-46H,17-28,41-42H2,1-16H3;29-32,37-40H,5-28,33-36H2,1-4H3;1-6,8-21H;1-7,9-11H;1-8H;/q;;2*-1;;.

What are the key properties of CID 158077572?

CID 158077572 has a molecular weight of 3149.85 g/mol, XLogP of 52.02, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158077572 is sourced from PubChem (CID 158077572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).