N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline

C70H76N2OS2 — CID 58825518

IUPACN-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
SMILESCCCCCCCCCCOc1cc(C)ccc1-c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)s1
InChIInChI=1S/C70H76N2OS2/c1-10-11-12-13-14-15-16-17-48-73-64-49-51(3)20-43-63(64)66-45-47-68(75-66)67-46-44-65(74-67)54-25-37-60(38-26-54)72(62-41-29-56(30-42-62)70(7,8)9)59-35-23-53(24-36-59)52-21-33-58(34-22-52)71(57-31-18-50(2)19-32-57)61-39-27-55(28-40-61)69(4,5)6/h18-47,49H,10-17,48H2,1-9H3
InChIKeyHNJJYAXNQWKMGX-UHFFFAOYSA-N
MW1025.52 g/mol
LogP22.15
Rot. Bonds20

About N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline

N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline (PubChem CID 58825518) has the molecular formula C70H76N2OS2 and a molecular weight of 1025.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
PubChem CID58825518
Molecular FormulaC70H76N2OS2
Molecular Weight1025.52 g/mol
Exact Mass1024.54
IUPAC NameN-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
SMILESCCCCCCCCCCOc1cc(C)ccc1-c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)s1
InChIInChI=1S/C70H76N2OS2/c1-10-11-12-13-14-15-16-17-48-73-64-49-51(3)20-43-63(64)66-45-47-68(75-66)67-46-44-65(74-67)54-25-37-60(38-26-54)72(62-41-29-56(30-42-62)70(7,8)9)59-35-23-53(24-36-59)52-21-33-58(34-22-52)71(57-31-18-50(2)19-32-57)61-39-27-55(28-40-61)69(4,5)6/h18-47,49H,10-17,48H2,1-9H3
InChIKeyHNJJYAXNQWKMGX-UHFFFAOYSA-N
XLogP22.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.52
LogP ≤ 522.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline?
The IUPAC name of N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline (CID 58825518) is N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline is CCCCCCCCCCOc1cc(C)ccc1-c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)s1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline?
The InChIKey is HNJJYAXNQWKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N2OS2/c1-10-11-12-13-14-15-16-17-48-73-64-49-51(3)20-43-63(64)66-45-47-68(75-66)67-46-44-65(74-67)54-25-37-60(38-26-54)72(62-41-29-56(30-42-62)70(7,8)9)59-35-23-53(24-36-59)52-21-33-58(34-22-52)71(57-31-18-50(2)19-32-57)61-39-27-55(28-40-61)69(4,5)6/h18-47,49H,10-17,48H2,1-9H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline?
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline has a molecular weight of 1025.52 g/mol, XLogP of 22.15, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline is sourced from PubChem (CID 58825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).