10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]

C56H38N2S — CID 176670463

IUPAC10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C56H38N2S/c1-37-26-35-53-49(36-37)56(48-21-8-11-24-52(48)58(53)41-31-27-39(28-32-41)38-14-3-2-4-15-38)46-19-6-9-22-50(46)57(51-23-10-7-20-47(51)56)42-33-29-40(30-34-42)43-17-13-18-45-44-16-5-12-25-54(44)59-55(43)45/h2-36H,1H3
InChIKeyCKFHNOQSPZMATR-UHFFFAOYSA-N
MW771.00 g/mol
LogP15.65
Rot. Bonds4

About 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]

10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] (PubChem CID 176670463) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine].

Molecular Properties

Compound Name10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
PubChem CID176670463
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC Name10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C56H38N2S/c1-37-26-35-53-49(36-37)56(48-21-8-11-24-52(48)58(53)41-31-27-39(28-32-41)38-14-3-2-4-15-38)46-19-6-9-22-50(46)57(51-23-10-7-20-47(51)56)42-33-29-40(30-34-42)43-17-13-18-45-44-16-5-12-25-54(44)59-55(43)45/h2-36H,1H3
InChIKeyCKFHNOQSPZMATR-UHFFFAOYSA-N
XLogP15.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10,10'-bis(4-dibenzothiophen-4-ylphenyl)-2,2'-diphenyl-9,9'-spirobi[acridine]
CID 118465119
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174
N-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-N-[2-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-4'-amine
CID 135166813
N-(2-dibenzothiophen-4-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-3'-amine
CID 167176269
2-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenyl-10-(4-phenylphenyl)acridine
CID 71003881
N-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-N-[2-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-4'-amine;N-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-N-[2-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-4'-amine
CID 160663458
10-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-3,7-dimethylphenothiazine;10-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-3,7-diphenylphenothiazine;10-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenothiazine;10-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-3-naphthalen-1-yl-7-phenylphenothiazine
CID 159335106
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 147879368
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188

Frequently Asked Questions

What is the IUPAC name of 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The IUPAC name of 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] (CID 176670463) is 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine].
What is the SMILES notation for 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The canonical SMILES for 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] is Cc1ccc2c(c1)C1(c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccccc31)c1ccccc1N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
The InChIKey is CKFHNOQSPZMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-37-26-35-53-49(36-37)56(48-21-8-11-24-52(48)58(53)41-31-27-39(28-32-41)38-14-3-2-4-15-38)46-19-6-9-22-50(46)57(51-23-10-7-20-47(51)56)42-33-29-40(30-34-42)43-17-13-18-45-44-16-5-12-25-54(44)59-55(43)45/h2-36H,1H3.
What are the key properties of 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]?
10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] has a molecular weight of 771.00 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine] is sourced from PubChem (CID 176670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).