10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine

C75H59FN2O2 — CID 164819119

IUPAC10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
SMILESCC(C)Oc1cc(-c2ccc3c(c2)-c2cc(-c4c5ccccc5c(N5c6ccccc6Oc6ccccc65)c5ccccc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C75H59FN2O2/c1-42(2)79-53-39-58(71-61-35-47(46-22-21-45-27-28-77-41-50(45)34-46)23-26-63(61)75(64(71)40-53)51-30-43-29-44(32-51)33-52(75)31-43)48-24-25-62-59(36-48)60-37-49(38-65(76)72(60)74(62,3)4)70-54-13-5-7-15-56(54)73(57-16-8-6-14-55(57)70)78-66-17-9-11-19-68(66)80-69-20-12-10-18-67(69)78/h5-28,34-44,51-52H,29-33H2,1-4H3
InChIKeyAEGPCAAWURXGMZ-UHFFFAOYSA-N
MW1039.31 g/mol
LogP20.07
Rot. Bonds6

About 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine

10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine (PubChem CID 164819119) has the molecular formula C75H59FN2O2 and a molecular weight of 1039.31 g/mol. Its IUPAC name is 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine.

Molecular Properties

Compound Name10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
PubChem CID164819119
Molecular FormulaC75H59FN2O2
Molecular Weight1039.31 g/mol
Exact Mass1038.46
IUPAC Name10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
SMILESCC(C)Oc1cc(-c2ccc3c(c2)-c2cc(-c4c5ccccc5c(N5c6ccccc6Oc6ccccc65)c5ccccc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C75H59FN2O2/c1-42(2)79-53-39-58(71-61-35-47(46-22-21-45-27-28-77-41-50(45)34-46)23-26-63(61)75(64(71)40-53)51-30-43-29-44(32-51)33-52(75)31-43)48-24-25-62-59(36-48)60-37-49(38-65(76)72(60)74(62,3)4)70-54-13-5-7-15-56(54)73(57-16-8-6-14-55(57)70)78-66-17-9-11-19-68(66)80-69-20-12-10-18-67(69)78/h5-28,34-44,51-52H,29-33H2,1-4H3
InChIKeyAEGPCAAWURXGMZ-UHFFFAOYSA-N
XLogP20.07
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.31
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine?
The IUPAC name of 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine (CID 164819119) is 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine.
What is the SMILES notation for 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine?
The canonical SMILES for 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine is CC(C)Oc1cc(-c2ccc3c(c2)-c2cc(-c4c5ccccc5c(N5c6ccccc6Oc6ccccc65)c5ccccc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine?
The InChIKey is AEGPCAAWURXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H59FN2O2/c1-42(2)79-53-39-58(71-61-35-47(46-22-21-45-27-28-77-41-50(45)34-46)23-26-63(61)75(64(71)40-53)51-30-43-29-44(32-51)33-52(75)31-43)48-24-25-62-59(36-48)60-37-49(38-65(76)72(60)74(62,3)4)70-54-13-5-7-15-56(54)73(57-16-8-6-14-55(57)70)78-66-17-9-11-19-68(66)80-69-20-12-10-18-67(69)78/h5-28,34-44,51-52H,29-33H2,1-4H3.
What are the key properties of 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine?
10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine has a molecular weight of 1039.31 g/mol, XLogP of 20.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-[1-fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine is sourced from PubChem (CID 164819119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).