3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)

C193H190Ir2N6- — CID 168768382

About 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)

3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+) (PubChem CID 168768382) has the molecular formula C193H190Ir2N6- and a molecular weight of 2978.12 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+).

Molecular Properties

• Compound Name: 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)
• PubChem CID: 168768382
• Molecular Formula: C193H190Ir2N6-
• Molecular Weight: 2978.12 g/mol
• Exact Mass: 2977.43
• IUPAC Name: 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccn3)[c-]cc2-c2ccccc2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccccn3)[c-]cc2-c2ccccc2-c2cccc(-c3ccccc3-c3cc4c(cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)-c3cc(-c5[c-]cc(-c6ccccc6-c6cc(-c7ccccc7-c7c[c-]c(-c8ccccn8)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(-c7ccccc7-c7c[c-]c(-c8ccccn8)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)nc[n+]3C4)c2)cc(C(C)(C)C)c1.[Ir+3].[Ir]
• InChI: InChI=1S/C162H158N5.C31H32N.2Ir/c1-153(2,3)117-78-111(79-118(93-117)154(4,5)6)141-88-104(148-60-41-44-71-163-148)63-67-137(141)132-55-36-31-50-127(132)102-48-47-49-103(74-102)128-51-32-40-59-136(128)147-92-116-100-167-101-166-151(99-152(167)146(116)98-145(147)115-86-125(161(25,26)27)97-126(87-115)162(28,29)30)107-66-70-140(144(91-107)114-84-123(159(19,20)21)96-124(85-114)160(22,23)24)135-58-39-35-54-131(135)110-76-108(129-52-33-37-56-133(129)138-68-64-105(149-61-42-45-72-164-149)89-142(138)112-80-119(155(7,8)9)94-120(81-112)156(10,11)12)75-109(77-110)130-53-34-38-57-134(130)139-69-65-106(150-62-43-46-73-165-150)90-143(139)113-82-121(157(13,14)15)95-122(83-113)158(16,17)18;1-30(2,3)25-18-24(19-26(21-25)31(4,5)6)28-20-23(29-14-10-11-17-32-29)15-16-27(28)22-12-8-7-9-13-22;;/h31-62,67-99,101H,100H2,1-30H3;7-14,16-21H,1-6H3;;/q-3;-1;;+3
• InChIKey: RCLONWZIINZWTL-UHFFFAOYSA-N
• XLogP: 51.90
• TPSA: 68.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2978.12
LogP ≤ 5	51.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)?

The IUPAC name of 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+) (CID 168768382) is 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+).

What is the SMILES notation for 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)?

The canonical SMILES for 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+) is CC(C)(C)c1cc(-c2cc(-c3ccccn3)[c-]cc2-c2ccccc2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccccn3)[c-]cc2-c2ccccc2-c2cccc(-c3ccccc3-c3cc4c(cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)-c3cc(-c5[c-]cc(-c6ccccc6-c6cc(-c7ccccc7-c7c[c-]c(-c8ccccn8)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(-c7ccccc7-c7c[c-]c(-c8ccccn8)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)nc[n+]3C4)c2)cc(C(C)(C)C)c1.[Ir+3].[Ir].

What is the InChIKey of 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)?

The InChIKey is RCLONWZIINZWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H158N5.C31H32N.2Ir/c1-153(2,3)117-78-111(79-118(93-117)154(4,5)6)141-88-104(148-60-41-44-71-163-148)63-67-137(141)132-55-36-31-50-127(132)102-48-47-49-103(74-102)128-51-32-40-59-136(128)147-92-116-100-167-101-166-151(99-152(167)146(116)98-145(147)115-86-125(161(25,26)27)97-126(87-115)162(28,29)30)107-66-70-140(144(91-107)114-84-123(159(19,20)21)96-124(85-114)160(22,23)24)135-58-39-35-54-131(135)110-76-108(129-52-33-37-56-133(129)138-68-64-105(149-61-42-45-72-164-149)89-142(138)112-80-119(155(7,8)9)94-120(81-112)156(10,11)12)75-109(77-110)130-53-34-38-57-134(130)139-69-65-106(150-62-43-46-73-165-150)90-143(139)113-82-121(157(13,14)15)95-122(83-113)158(16,17)18;1-30(2,3)25-18-24(19-26(21-25)31(4,5)6)28-20-23(29-14-10-11-17-32-29)15-16-27(28)22-12-8-7-9-13-22;;/h31-62,67-99,101H,100H2,1-30H3;7-14,16-21H,1-6H3;;/q-3;-1;;+3.

What are the key properties of 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)?

3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+) has a molecular weight of 2978.12 g/mol, XLogP of 51.90, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+) is sourced from PubChem (CID 168768382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).