2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C110H96N6O4 — CID 102493126

IUPAC2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccc(-c4ccc(N5C(=O)c6ccccc6C56c5ccc(N(CC)CC)cc5Oc5cc(N(CC)CC)ccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C110H96N6O4/c1-9-111(10-2)85-61-65-93-97(69-85)119-98-70-86(112(11-3)12-4)62-66-94(98)109(93)91-43-31-29-41-89(91)107(117)115(109)83-57-53-75(54-58-83)73-45-49-81(50-46-73)105-103(79-37-25-19-26-38-79)101(77-33-21-17-22-34-77)102(78-35-23-18-24-36-78)104(80-39-27-20-28-40-80)106(105)82-51-47-74(48-52-82)76-55-59-84(60-56-76)116-108(118)90-42-30-32-44-92(90)110(116)95-67-63-87(113(13-5)14-6)71-99(95)120-100-72-88(64-68-96(100)110)114(15-7)16-8/h17-72H,9-16H2,1-8H3
InChIKeyCHBURWUNLFCRHG-UHFFFAOYSA-N
MW1566.02 g/mol
LogP26.52
Rot. Bonds22

About 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102493126) has the molecular formula C110H96N6O4 and a molecular weight of 1566.02 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID102493126
Molecular FormulaC110H96N6O4
Molecular Weight1566.02 g/mol
Exact Mass1564.75
IUPAC Name2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccc(-c4ccc(N5C(=O)c6ccccc6C56c5ccc(N(CC)CC)cc5Oc5cc(N(CC)CC)ccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C110H96N6O4/c1-9-111(10-2)85-61-65-93-97(69-85)119-98-70-86(112(11-3)12-4)62-66-94(98)109(93)91-43-31-29-41-89(91)107(117)115(109)83-57-53-75(54-58-83)73-45-49-81(50-46-73)105-103(79-37-25-19-26-38-79)101(77-33-21-17-22-34-77)102(78-35-23-18-24-36-78)104(80-39-27-20-28-40-80)106(105)82-51-47-74(48-52-82)76-55-59-84(60-56-76)116-108(118)90-42-30-32-44-92(90)110(116)95-67-63-87(113(13-5)14-6)71-99(95)120-100-72-88(64-68-96(100)110)114(15-7)16-8/h17-72H,9-16H2,1-8H3
InChIKeyCHBURWUNLFCRHG-UHFFFAOYSA-N
XLogP26.52
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.02
LogP ≤ 526.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 102493126) is 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccc(-c4ccc(N5C(=O)c6ccccc6C56c5ccc(N(CC)CC)cc5Oc5cc(N(CC)CC)ccc56)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is CHBURWUNLFCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H96N6O4/c1-9-111(10-2)85-61-65-93-97(69-85)119-98-70-86(112(11-3)12-4)62-66-94(98)109(93)91-43-31-29-41-89(91)107(117)115(109)83-57-53-75(54-58-83)73-45-49-81(50-46-73)105-103(79-37-25-19-26-38-79)101(77-33-21-17-22-34-77)102(78-35-23-18-24-36-78)104(80-39-27-20-28-40-80)106(105)82-51-47-74(48-52-82)76-55-59-84(60-56-76)116-108(118)90-42-30-32-44-92(90)110(116)95-67-63-87(113(13-5)14-6)71-99(95)120-100-72-88(64-68-96(100)110)114(15-7)16-8/h17-72H,9-16H2,1-8H3.
What are the key properties of 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 1566.02 g/mol, XLogP of 26.52, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]phenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102493126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).