3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C79H75BClNO2S — CID 177085431

IUPAC3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)c1ccc(C(c2cc(B3OC(C)(C)C(C)(C)O3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3-c3cc4ccc5cccc6ccc(c3)c4c56)c2Cl)c2csc3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1
InChIInChI=1S/C79H75BClNO2S/c1-75(2,3)57-33-38-62(63(43-57)51-23-18-15-19-24-51)73(67-48-85-70-40-35-59(45-65(67)70)77(7,8)9)66-46-60(80-83-78(10,11)79(12,13)84-80)47-69(74(66)81)82(61-36-31-50(32-37-61)49-21-16-14-17-22-49)68-39-34-58(76(4,5)6)44-64(68)56-41-54-29-27-52-25-20-26-53-28-30-55(42-56)72(54)71(52)53/h14-48,73H,1-13H3
InChIKeyMGNUFWHZICWTMA-UHFFFAOYSA-N
MW1148.81 g/mol
LogP22.29
Rot. Bonds10

About 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 177085431) has the molecular formula C79H75BClNO2S and a molecular weight of 1148.81 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID177085431
Molecular FormulaC79H75BClNO2S
Molecular Weight1148.81 g/mol
Exact Mass1147.53
IUPAC Name3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)c1ccc(C(c2cc(B3OC(C)(C)C(C)(C)O3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3-c3cc4ccc5cccc6ccc(c3)c4c56)c2Cl)c2csc3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1
InChIInChI=1S/C79H75BClNO2S/c1-75(2,3)57-33-38-62(63(43-57)51-23-18-15-19-24-51)73(67-48-85-70-40-35-59(45-65(67)70)77(7,8)9)66-46-60(80-83-78(10,11)79(12,13)84-80)47-69(74(66)81)82(61-36-31-50(32-37-61)49-21-16-14-17-22-49)68-39-34-58(76(4,5)6)44-64(68)56-41-54-29-27-52-25-20-26-53-28-30-55(42-56)72(54)71(52)53/h14-48,73H,1-13H3
InChIKeyMGNUFWHZICWTMA-UHFFFAOYSA-N
XLogP22.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.81
LogP ≤ 522.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
CID 177085454
1-N-(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2,5-dichloro-3-N-(5-phenyl-1-benzothiophen-3-yl)-1-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 177085319
4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171736781
4-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N,2-diphenylaniline
CID 170288774
2',7'-ditert-butyl-N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170117072
3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(9,9-dimethylxanthen-3-yl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806276
1-N-(4-tert-butylphenyl)-1-N-[2-(4-tert-butylphenyl)phenyl]-3-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592882
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 177085431) is 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)c1ccc(C(c2cc(B3OC(C)(C)C(C)(C)O3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3-c3cc4ccc5cccc6ccc(c3)c4c56)c2Cl)c2csc3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1.
What is the InChIKey of 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is MGNUFWHZICWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H75BClNO2S/c1-75(2,3)57-33-38-62(63(43-57)51-23-18-15-19-24-51)73(67-48-85-70-40-35-59(45-65(67)70)77(7,8)9)66-46-60(80-83-78(10,11)79(12,13)84-80)47-69(74(66)81)82(61-36-31-50(32-37-61)49-21-16-14-17-22-49)68-39-34-58(76(4,5)6)44-64(68)56-41-54-29-27-52-25-20-26-53-28-30-55(42-56)72(54)71(52)53/h14-48,73H,1-13H3.
What are the key properties of 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1148.81 g/mol, XLogP of 22.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 177085431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).