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;2-phenylpyridine

C109H103IrN3O3-2 — CID 59760548

IUPAC10-[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;2-phenylpyridine
SMILESCCCCCCCCOc1ccc(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-c1ccccn1
InChIInChI=1S/C98H95N2O3.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h21-22,25,28-58,61-66H,6-20,23-24,26,59-60H2,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyUPQLGSJECIMOFT-UHFFFAOYSA-N
MW1695.26 g/mol
LogP29.32
Rot. Bonds29

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;2-phenylpyridine

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;2-phenylpyridine (PubChem CID 59760548) has the molecular formula C109H103IrN3O3-2 and a molecular weight of 1695.26 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;2-phenylpyridine.

Molecular Properties

Compound Name10-[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;2-phenylpyridine
PubChem CID59760548
Molecular FormulaC109H103IrN3O3-2
Molecular Weight1695.26 g/mol
Exact Mass1694.76
IUPAC Name10-[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;2-phenylpyridine
SMILESCCCCCCCCOc1ccc(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-c1ccccn1
InChIInChI=1S/C98H95N2O3.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h21-22,25,28-58,61-66H,6-20,23-24,26,59-60H2,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyUPQLGSJECIMOFT-UHFFFAOYSA-N
XLogP29.32
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001695.26
LogP ≤ 529.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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;2-phenylpyridine with MolForge

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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;2-phenylpyridine?
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;2-phenylpyridine (CID 59760548) 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;2-phenylpyridine.
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;2-phenylpyridine?
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;2-phenylpyridine 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-c1ccccn1.
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;2-phenylpyridine?
The InChIKey is UPQLGSJECIMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H95N2O3.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h21-22,25,28-58,61-66H,6-20,23-24,26,59-60H2,1-5H3;1-6,8-9H;/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;2-phenylpyridine?
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;2-phenylpyridine has a molecular weight of 1695.26 g/mol, XLogP of 29.32, 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;2-phenylpyridine is sourced from PubChem (CID 59760548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).