9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide

C64H49OS- — CID 161435111

IUPAC9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide
SMILESOS.[3H-].c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C64H46.H2OS.H/c1-7-23-49(24-8-1)63(50-25-9-2-10-26-50,51-27-11-3-12-28-51)55-43-39-47(40-44-55)61-57-35-19-21-37-59(57)62(60-38-22-20-36-58(60)61)48-41-45-56(46-42-48)64(52-29-13-4-14-30-52,53-31-15-5-16-32-53)54-33-17-6-18-34-54;1-2;/h1-46H;1-2H;/q;;-1/i;;1+2
InChIKeyVYNRZIBVDUFHER-NGAFWABFSA-N
MW868.17 g/mol
LogP16.59
Rot. Bonds10

About 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide

9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide (PubChem CID 161435111) has the molecular formula C64H49OS- and a molecular weight of 868.17 g/mol. Its IUPAC name is 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide.

Molecular Properties

Compound Name9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide
PubChem CID161435111
Molecular FormulaC64H49OS-
Molecular Weight868.17 g/mol
Exact Mass867.36
IUPAC Name9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide
SMILESOS.[3H-].c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C64H46.H2OS.H/c1-7-23-49(24-8-1)63(50-25-9-2-10-26-50,51-27-11-3-12-28-51)55-43-39-47(40-44-55)61-57-35-19-21-37-59(57)62(60-38-22-20-36-58(60)61)48-41-45-56(46-42-48)64(52-29-13-4-14-30-52,53-31-15-5-16-32-53)54-33-17-6-18-34-54;1-2;/h1-46H;1-2H;/q;;-1/i;;1+2
InChIKeyVYNRZIBVDUFHER-NGAFWABFSA-N
XLogP16.59
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.17
LogP ≤ 516.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid
CID 157410687
2-[4-[bis[4-(2,6-difluorophenyl)phenyl]-phenylmethyl]phenyl]-1,3-difluorobenzene
CID 176748685
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 171380903
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide?
The IUPAC name of 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide (CID 161435111) is 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide.
What is the SMILES notation for 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide?
The canonical SMILES for 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide is OS.[3H-].c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide?
The InChIKey is VYNRZIBVDUFHER-NGAFWABFSA-N. The full InChI is InChI=1S/C64H46.H2OS.H/c1-7-23-49(24-8-1)63(50-25-9-2-10-26-50,51-27-11-3-12-28-51)55-43-39-47(40-44-55)61-57-35-19-21-37-59(57)62(60-38-22-20-36-58(60)61)48-41-45-56(46-42-48)64(52-29-13-4-14-30-52,53-31-15-5-16-32-53)54-33-17-6-18-34-54;1-2;/h1-46H;1-2H;/q;;-1/i;;1+2.
What are the key properties of 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide?
9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide has a molecular weight of 868.17 g/mol, XLogP of 16.59, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide is sourced from PubChem (CID 161435111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).