10-[4-[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 167165155

IUPAC10-[4-[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(-c4cccc5c(N6c7ccccc7Oc7ccccc76)c6ccccc6cc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C75H59FN2O2/c1-42(2)79-54-39-58(71-62-34-47(46-21-20-45-26-27-77-41-51(45)33-46)22-25-64(62)75(65(71)40-54)52-29-43-28-44(31-52)32-53(75)30-43)49-23-24-63-60(36-49)61-37-50(38-66(76)72(61)74(63,3)4)55-14-11-15-57-59(55)35-48-12-5-6-13-56(48)73(57)78-67-16-7-9-18-69(67)80-70-19-10-8-17-68(70)78/h5-27,33-44,52-53H,28-32H2,1-4H3
InChIKeyBJBAIHSSGBJPJK-UHFFFAOYSA-N
MW1039.31 g/mol
LogP20.07
Rot. Bonds6

About 10-[4-[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-[4-[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 167165155) has the molecular formula C75H59FN2O2 and a molecular weight of 1039.31 g/mol. Its IUPAC name is 10-[4-[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-[4-[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 CID167165155
Molecular FormulaC75H59FN2O2
Molecular Weight1039.31 g/mol
Exact Mass1038.46
IUPAC Name10-[4-[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(-c4cccc5c(N6c7ccccc7Oc7ccccc76)c6ccccc6cc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C75H59FN2O2/c1-42(2)79-54-39-58(71-62-34-47(46-21-20-45-26-27-77-41-51(45)33-46)22-25-64(62)75(65(71)40-54)52-29-43-28-44(31-52)32-53(75)30-43)49-23-24-63-60(36-49)61-37-50(38-66(76)72(61)74(63,3)4)55-14-11-15-57-59(55)35-48-12-5-6-13-56(48)73(57)78-67-16-7-9-18-69(67)80-70-19-10-8-17-68(70)78/h5-27,33-44,52-53H,28-32H2,1-4H3
InChIKeyBJBAIHSSGBJPJK-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-[4-[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-[4-[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 167165155) is 10-[4-[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-[4-[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-[4-[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(-c4cccc5c(N6c7ccccc7Oc7ccccc76)c6ccccc6cc45)cc(F)c2C3(C)C)c2c(c1)C1(c3ccc(-c4ccc5ccncc5c4)cc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 10-[4-[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 BJBAIHSSGBJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H59FN2O2/c1-42(2)79-54-39-58(71-62-34-47(46-21-20-45-26-27-77-41-51(45)33-46)22-25-64(62)75(65(71)40-54)52-29-43-28-44(31-52)32-53(75)30-43)49-23-24-63-60(36-49)61-37-50(38-66(76)72(61)74(63,3)4)55-14-11-15-57-59(55)35-48-12-5-6-13-56(48)73(57)78-67-16-7-9-18-69(67)80-70-19-10-8-17-68(70)78/h5-27,33-44,52-53H,28-32H2,1-4H3.
What are the key properties of 10-[4-[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-[4-[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-[4-[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 167165155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).