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

C70H67ClN2S — CID 177085329

IUPAC3-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2-c2ccc3ccc4cccc5ccc2c3c45)c2cc(-c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1
InChIInChI=1S/C70H67ClN2S/c1-67(2,3)49-25-31-53(32-26-49)72(59-37-29-51(69(7,8)9)41-57(59)55-35-23-47-22-21-45-19-16-20-46-24-36-56(55)65(47)64(45)46)60-39-48(44-17-14-13-15-18-44)40-61(66(60)71)73(54-33-27-50(28-34-54)68(4,5)6)62-43-74-63-38-30-52(42-58(62)63)70(10,11)12/h13-43H,1-12H3
InChIKeyKTQFIUCJLJZWSJ-UHFFFAOYSA-N
MW1003.84 g/mol
LogP21.92
Rot. Bonds8

About 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

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 (PubChem CID 177085329) has the molecular formula C70H67ClN2S and a molecular weight of 1003.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177085329
Molecular FormulaC70H67ClN2S
Molecular Weight1003.84 g/mol
Exact Mass1002.47
IUPAC Name3-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2-c2ccc3ccc4cccc5ccc2c3c45)c2cc(-c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1
InChIInChI=1S/C70H67ClN2S/c1-67(2,3)49-25-31-53(32-26-49)72(59-37-29-51(69(7,8)9)41-57(59)55-35-23-47-22-21-45-19-16-20-46-24-36-56(55)65(47)64(45)46)60-39-48(44-17-14-13-15-18-44)40-61(66(60)71)73(54-33-27-50(28-34-54)68(4,5)6)62-43-74-63-38-30-52(42-58(62)63)70(10,11)12/h13-43H,1-12H3
InChIKeyKTQFIUCJLJZWSJ-UHFFFAOYSA-N
XLogP21.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.84
LogP ≤ 521.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
CID 176592926
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-[(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
3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
CID 177085454
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593005
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
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2-c2ccc3ccc4cccc5ccc2c3c45)c2cc(-c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is KTQFIUCJLJZWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67ClN2S/c1-67(2,3)49-25-31-53(32-26-49)72(59-37-29-51(69(7,8)9)41-57(59)55-35-23-47-22-21-45-19-16-20-46-24-36-56(55)65(47)64(45)46)60-39-48(44-17-14-13-15-18-44)40-61(66(60)71)73(54-33-27-50(28-34-54)68(4,5)6)62-43-74-63-38-30-52(42-58(62)63)70(10,11)12/h13-43H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1003.84 g/mol, XLogP of 21.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177085329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).