[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

C52H32F3NO3S4 — CID 159461814

IUPAC[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4sc5c(N(c6ccc7c(c6)sc6ccccc67)c6ccc7sc8ccccc8c7c6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)ccc21
InChIInChI=1S/C52H32F3NO3S4/c1-51(2)42-12-6-3-9-34(42)38-23-29(15-20-43(38)51)30-16-21-48-39(24-30)41-27-33(59-63(57,58)52(53,54)55)28-44(50(41)62-48)56(31-18-22-47-40(25-31)36-11-5-8-14-46(36)60-47)32-17-19-37-35-10-4-7-13-45(35)61-49(37)26-32/h3-28H,1-2H3
InChIKeyPKIWCUXLARYKBP-UHFFFAOYSA-N
MW904.09 g/mol
LogP16.46
Rot. Bonds6

About [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 159461814) has the molecular formula C52H32F3NO3S4 and a molecular weight of 904.09 g/mol. Its IUPAC name is [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID159461814
Molecular FormulaC52H32F3NO3S4
Molecular Weight904.09 g/mol
Exact Mass903.12
IUPAC Name[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4sc5c(N(c6ccc7c(c6)sc6ccccc67)c6ccc7sc8ccccc8c7c6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)ccc21
InChIInChI=1S/C52H32F3NO3S4/c1-51(2)42-12-6-3-9-34(42)38-23-29(15-20-43(38)51)30-16-21-48-39(24-30)41-27-33(59-63(57,58)52(53,54)55)28-44(50(41)62-48)56(31-18-22-47-40(25-31)36-11-5-8-14-46(36)60-47)32-17-19-37-35-10-4-7-13-45(35)61-49(37)26-32/h3-28H,1-2H3
InChIKeyPKIWCUXLARYKBP-UHFFFAOYSA-N
XLogP16.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.09
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
1-N-dibenzofuran-3-yl-5-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-di(dibenzofuran-3-yl)-5-dibenzothiophen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-di(dibenzofuran-2-yl)-3-N-(9,9-dimethylfluoren-3-yl)-1-N-phenyl-5-(4-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
CID 158012265
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine
CID 176781221
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-diphenylphenyl)-2-phenyldibenzothiophen-4-amine
CID 140919518
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-2-yl)-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-3-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158900066
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096

Frequently Asked Questions

What is the IUPAC name of [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 159461814) is [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is CC1(C)c2ccccc2-c2cc(-c3ccc4sc5c(N(c6ccc7c(c6)sc6ccccc67)c6ccc7sc8ccccc8c7c6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)ccc21.
What is the InChIKey of [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is PKIWCUXLARYKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F3NO3S4/c1-51(2)42-12-6-3-9-34(42)38-23-29(15-20-43(38)51)30-16-21-48-39(24-30)41-27-33(59-63(57,58)52(53,54)55)28-44(50(41)62-48)56(31-18-22-47-40(25-31)36-11-5-8-14-46(36)60-47)32-17-19-37-35-10-4-7-13-45(35)61-49(37)26-32/h3-28H,1-2H3.
What are the key properties of [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 904.09 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159461814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).