4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

C152H104Cl2Ir2N6 — CID 169036245

About 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 169036245) has the molecular formula C152H104Cl2Ir2N6 and a molecular weight of 2469.89 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 169036245
• Molecular Formula: C152H104Cl2Ir2N6
• Molecular Weight: 2469.89 g/mol
• Exact Mass: 2468.70
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3cc(-c4[c-]cc(-c5ccc(Cl)cc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)c5)c(-c5ccc(C(C)(C)C)cc5)c4)ncn3)[c-]cc2-c2ccc(Cl)cc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)c2)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C152H104Cl2N6.2Ir/c1-151(2,3)117-65-55-103(56-66-117)141-93-109(63-75-133(141)135-77-69-119(153)95-143(135)115-85-111(121-43-19-23-47-125(121)129-71-59-105(145-51-27-31-79-155-145)89-137(129)99-35-11-7-12-36-99)83-112(86-115)122-44-20-24-48-126(122)130-72-60-106(146-52-28-32-80-156-146)90-138(130)100-37-13-8-14-38-100)149-97-150(160-98-159-149)110-64-76-134(142(94-110)104-57-67-118(68-58-104)152(4,5)6)136-78-70-120(154)96-144(136)116-87-113(123-45-21-25-49-127(123)131-73-61-107(147-53-29-33-81-157-147)91-139(131)101-39-15-9-16-40-101)84-114(88-116)124-46-22-26-50-128(124)132-74-62-108(148-54-30-34-82-158-148)92-140(132)102-41-17-10-18-42-102;;/h7-58,65-98H,1-6H3;;/q-6;2*+3
• InChIKey: ILEFXXDIDCZMCY-UHFFFAOYSA-N
• XLogP: 40.76
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2469.89
LogP ≤ 5	40.76
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-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (CID 169036245) is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

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

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is CC(C)(C)c1ccc(-c2cc(-c3cc(-c4[c-]cc(-c5ccc(Cl)cc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)c5)c(-c5ccc(C(C)(C)C)cc5)c4)ncn3)[c-]cc2-c2ccc(Cl)cc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)c2)cc1.[Ir+3].[Ir+3].

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

The InChIKey is ILEFXXDIDCZMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H104Cl2N6.2Ir/c1-151(2,3)117-65-55-103(56-66-117)141-93-109(63-75-133(141)135-77-69-119(153)95-143(135)115-85-111(121-43-19-23-47-125(121)129-71-59-105(145-51-27-31-79-155-145)89-137(129)99-35-11-7-12-36-99)83-112(86-115)122-44-20-24-48-126(122)130-72-60-106(146-52-28-32-80-156-146)90-138(130)100-37-13-8-14-38-100)149-97-150(160-98-159-149)110-64-76-134(142(94-110)104-57-67-118(68-58-104)152(4,5)6)136-78-70-120(154)96-144(136)116-87-113(123-45-21-25-49-127(123)131-73-61-107(147-53-29-33-81-157-147)91-139(131)101-39-15-9-16-40-101)84-114(88-116)124-46-22-26-50-128(124)132-74-62-108(148-54-30-34-82-158-148)92-140(132)102-41-17-10-18-42-102;;/h7-58,65-98H,1-6H3;;/q-6;2*+3.

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

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2469.89 g/mol, XLogP of 40.76, 24 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-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-chlorophenyl]-3-(4-tert-butylphenyl)benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 169036245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).