4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

C112H72Cl2Ir2N6 — CID 169036310

About 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 169036310) has the molecular formula C112H72Cl2Ir2N6 and a molecular weight of 1957.19 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 169036310
• Molecular Formula: C112H72Cl2Ir2N6
• Molecular Weight: 1957.19 g/mol
• Exact Mass: 1956.45
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: Cc1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4cc(Cl)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(Cl)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C112H72Cl2N6.2Ir/c1-71-49-53-115-107(57-71)81-33-21-75(22-34-81)95-13-5-9-17-99(95)87-61-88(100-18-10-6-14-96(100)76-23-35-82(36-24-76)108-58-72(2)50-54-116-108)64-91(63-87)105-67-93(113)45-47-103(105)79-29-41-85(42-30-79)111-69-112(120-70-119-111)86-43-31-80(32-44-86)104-48-46-94(114)68-106(104)92-65-89(101-19-11-7-15-97(101)77-25-37-83(38-26-77)109-59-73(3)51-55-117-109)62-90(66-92)102-20-12-8-16-98(102)78-27-39-84(40-28-78)110-60-74(4)52-56-118-110;;/h5-33,35,37,39,41,43,45-70H,1-4H3;;/q-6;2*+3
• InChIKey: HYUXKXNMUHEVLU-UHFFFAOYSA-N
• XLogP: 29.40
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1957.19
LogP ≤ 5	29.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (CID 169036310) is 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is Cc1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4cc(Cl)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(Cl)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)c1.[Ir+3].[Ir+3].

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The InChIKey is HYUXKXNMUHEVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72Cl2N6.2Ir/c1-71-49-53-115-107(57-71)81-33-21-75(22-34-81)95-13-5-9-17-99(95)87-61-88(100-18-10-6-14-96(100)76-23-35-82(36-24-76)108-58-72(2)50-54-116-108)64-91(63-87)105-67-93(113)45-47-103(105)79-29-41-85(42-30-79)111-69-112(120-70-119-111)86-43-31-80(32-44-86)104-48-46-94(114)68-106(104)92-65-89(101-19-11-7-15-97(101)77-25-37-83(38-26-77)109-59-73(3)51-55-117-109)62-90(66-92)102-20-12-8-16-98(102)78-27-39-84(40-28-78)110-60-74(4)52-56-118-110;;/h5-33,35,37,39,41,43,45-70H,1-4H3;;/q-6;2*+3.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 1957.19 g/mol, XLogP of 29.40, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 169036310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).