3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]

C68H46O2 — CID 140947694

IUPAC3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
SMILESCc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C68H46O2/c1-45-39-44-56-67(70-59-38-22-19-35-55(59)68(56)53-33-17-20-36-57(53)69-58-37-21-18-34-54(58)68)60(45)51-40-42-52(43-41-51)66-64(49-29-13-5-14-30-49)62(47-25-9-3-10-26-47)61(46-23-7-2-8-24-46)63(48-27-11-4-12-28-48)65(66)50-31-15-6-16-32-50/h2-44H,1H3
InChIKeyRFBZJALICWJHAD-UHFFFAOYSA-N
MW895.11 g/mol
LogP18.26
Rot. Bonds7

About 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]

3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene] (PubChem CID 140947694) has the molecular formula C68H46O2 and a molecular weight of 895.11 g/mol. Its IUPAC name is 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene].

Molecular Properties

Compound Name3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
PubChem CID140947694
Molecular FormulaC68H46O2
Molecular Weight895.11 g/mol
Exact Mass894.35
IUPAC Name3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
SMILESCc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C68H46O2/c1-45-39-44-56-67(70-59-38-22-19-35-55(59)68(56)53-33-17-20-36-57(53)69-58-37-21-18-34-54(58)68)60(45)51-40-42-52(43-41-51)66-64(49-29-13-5-14-30-49)62(47-25-9-3-10-26-47)61(46-23-7-2-8-24-46)63(48-27-11-4-12-28-48)65(66)50-31-15-6-16-32-50/h2-44H,1H3
InChIKeyRFBZJALICWJHAD-UHFFFAOYSA-N
XLogP18.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.11
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane
CID 123377950
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]
CID 157302108
1',3-diphenyl-9,9'-spirobi[xanthene];1,4'-diphenyl-9,9'-spirobi[xanthene];2',3-diphenyl-9,9'-spirobi[xanthene];3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 157393766
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
9,9-diphenyl-3-[4-(10-phenylphenanthren-9-yl)phenyl]xanthene
CID 177298590
1,2-bis(2,4,6-trimethylphenyl)spiro[cyclopropene-3,9'-xanthene]
CID 122222950
2-[3-methyl-4-(2-methylphenyl)phenyl]-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379362
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2,2'-bis(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]
CID 59096369

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]?
The IUPAC name of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene] (CID 140947694) is 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene].
What is the SMILES notation for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]?
The canonical SMILES for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene] is Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]?
The InChIKey is RFBZJALICWJHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46O2/c1-45-39-44-56-67(70-59-38-22-19-35-55(59)68(56)53-33-17-20-36-57(53)69-58-37-21-18-34-54(58)68)60(45)51-40-42-52(43-41-51)66-64(49-29-13-5-14-30-49)62(47-25-9-3-10-26-47)61(46-23-7-2-8-24-46)63(48-27-11-4-12-28-48)65(66)50-31-15-6-16-32-50/h2-44H,1H3.
What are the key properties of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]?
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene] has a molecular weight of 895.11 g/mol, XLogP of 18.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene] is sourced from PubChem (CID 140947694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).