8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))

C100H54Ir2N10 — CID 153434731

About 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))

8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)) (PubChem CID 153434731) has the molecular formula C100H54Ir2N10 and a molecular weight of 1780.04 g/mol. Its IUPAC name is 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)).

Molecular Properties

• Compound Name: 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))
• PubChem CID: 153434731
• Molecular Formula: C100H54Ir2N10
• Molecular Weight: 1780.04 g/mol
• Exact Mass: 1780.38
• IUPAC Name: 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))
• SMILES: [Ir+3].[Ir+3].[c-]1cc(-c2c(-c3cc(-c4ccccc4-c4c[c-]c5c(c4)ncc4cccnc45)cc(-c4ccccc4-c4c[c-]c5c(c4)ncc4cccnc45)c3)cccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)ncc3cccnc34)cc(-c3ccccc3-c3c[c-]c4c(c3)ncc3cccnc34)c2)c[c-]c1-c1ncccn1
• InChI: InChI=1S/C100H54N10.2Ir/c1-5-23-81(77(19-1)63-33-37-87-91(53-63)107-57-67-15-10-41-101-96(67)87)71-47-72(82-24-6-2-20-78(82)64-34-38-88-92(54-64)108-58-68-16-11-42-102-97(68)88)50-75(49-71)85-27-9-28-86(95(85)61-29-31-62(32-30-61)100-105-45-14-46-106-100)76-51-73(83-25-7-3-21-79(83)65-35-39-89-93(55-65)109-59-69-17-12-43-103-98(69)89)48-74(52-76)84-26-8-4-22-80(84)66-36-40-90-94(56-66)110-60-70-18-13-44-104-99(70)90;;/h1-30,33-36,41-60H;;/q-6;2*+3
• InChIKey: IUTLFDPLNJTZGW-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 128.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1780.04
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))?

The IUPAC name of 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)) (CID 153434731) is 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)).

What is the SMILES notation for 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))?

The canonical SMILES for 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)) is [Ir+3].[Ir+3].[c-]1cc(-c2c(-c3cc(-c4ccccc4-c4c[c-]c5c(c4)ncc4cccnc45)cc(-c4ccccc4-c4c[c-]c5c(c4)ncc4cccnc45)c3)cccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)ncc3cccnc34)cc(-c3ccccc3-c3c[c-]c4c(c3)ncc3cccnc34)c2)c[c-]c1-c1ncccn1.

What is the InChIKey of 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))?

The InChIKey is IUTLFDPLNJTZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H54N10.2Ir/c1-5-23-81(77(19-1)63-33-37-87-91(53-63)107-57-67-15-10-41-101-96(67)87)71-47-72(82-24-6-2-20-78(82)64-34-38-88-92(54-64)108-58-68-16-11-42-102-97(68)88)50-75(49-71)85-27-9-28-86(95(85)61-29-31-62(32-30-61)100-105-45-14-46-106-100)76-51-73(83-25-7-3-21-79(83)65-35-39-89-93(55-65)109-59-69-17-12-43-103-98(69)89)48-74(52-76)84-26-8-4-22-80(84)66-36-40-90-94(56-66)110-60-70-18-13-44-104-99(70)90;;/h1-30,33-36,41-60H;;/q-6;2*+3.

What are the key properties of 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))?

8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)) has a molecular weight of 1780.04 g/mol, XLogP of 23.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+)) is sourced from PubChem (CID 153434731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).