10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline

C113H105IrN3O3-2 — CID 59760554

About 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline

10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline (PubChem CID 59760554) has the molecular formula C113H105IrN3O3-2 and a molecular weight of 1745.32 g/mol. Its IUPAC name is 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline
• PubChem CID: 59760554
• Molecular Formula: C113H105IrN3O3-2
• Molecular Weight: 1745.32 g/mol
• Exact Mass: 1744.78
• IUPAC Name: 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline
• SMILES: CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C4(c6ccc[c-]c6-c6ncccc64)c4cc(-c6ccc7c(c6)Oc6cc(C)ccc6N7c6ccc(-c7ccc(CCCCCCC)cc7)cc6)ccc4-5)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C98H95N2O3.C15H10N.Ir/c1-6-9-12-15-18-23-59-101-79-48-42-76(43-49-79)97(77-44-50-80(51-45-77)102-60-24-19-16-13-10-7-2)88-61-67(4)30-52-81(88)82-53-38-72(63-89(82)97)73-39-54-83-84-55-40-74(65-91(84)98(90(83)64-73)86-28-22-21-27-85(86)96-87(98)29-25-58-99-96)75-41-57-93-95(66-75)103-94-62-68(5)31-56-92(94)100(93)78-46-36-71(37-47-78)70-34-32-69(33-35-70)26-20-17-14-11-8-3;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h21-22,25,28-58,61-66H,6-20,23-24,26,59-60H2,1-5H3;1-7,9-11H;/q2*-1
• InChIKey: NWGMGQBNXWSCHR-UHFFFAOYSA-N
• XLogP: 30.47
• TPSA: 56.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.32
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline?

The IUPAC name of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline (CID 59760554) is 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline.

What is the SMILES notation for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline?

The canonical SMILES for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C4(c6ccc[c-]c6-c6ncccc64)c4cc(-c6ccc7c(c6)Oc6cc(C)ccc6N7c6ccc(-c7ccc(CCCCCCC)cc7)cc6)ccc4-5)cc32)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline?

The InChIKey is NWGMGQBNXWSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H95N2O3.C15H10N.Ir/c1-6-9-12-15-18-23-59-101-79-48-42-76(43-49-79)97(77-44-50-80(51-45-77)102-60-24-19-16-13-10-7-2)88-61-67(4)30-52-81(88)82-53-38-72(63-89(82)97)73-39-54-83-84-55-40-74(65-91(84)98(90(83)64-73)86-28-22-21-27-85(86)96-87(98)29-25-58-99-96)75-41-57-93-95(66-75)103-94-62-68(5)31-56-92(94)100(93)78-46-36-71(37-47-78)70-34-32-69(33-35-70)26-20-17-14-11-8-3;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h21-22,25,28-58,61-66H,6-20,23-24,26,59-60H2,1-5H3;1-7,9-11H;/q2*-1;.

What are the key properties of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline?

10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline has a molecular weight of 1745.32 g/mol, XLogP of 30.47, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline is sourced from PubChem (CID 59760554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).