1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine

C52H61N3OS — CID 138469346

IUPAC1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
SMILESCCc1ccc(N(c2ccc(N(C)SOc3ccc(N(C4=CC=C(C(C)(C)C)CC=C4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H61N3OS/c1-12-38-16-23-44(24-17-38)55(46-28-21-41(22-29-46)52(8,9)10)47-32-30-42(31-33-47)53(11)57-56-49-36-34-48(35-37-49)54(45-26-19-40(20-27-45)51(5,6)7)43-15-13-14-39(18-25-43)50(2,3)4/h13,15-37H,12,14H2,1-11H3
InChIKeyXWVGWLAGGYYAJV-UHFFFAOYSA-N
MW776.15 g/mol
LogP15.35
Rot. Bonds11

About 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine

1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine (PubChem CID 138469346) has the molecular formula C52H61N3OS and a molecular weight of 776.15 g/mol. Its IUPAC name is 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
PubChem CID138469346
Molecular FormulaC52H61N3OS
Molecular Weight776.15 g/mol
Exact Mass775.45
IUPAC Name1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
SMILESCCc1ccc(N(c2ccc(N(C)SOc3ccc(N(C4=CC=C(C(C)(C)C)CC=C4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H61N3OS/c1-12-38-16-23-44(24-17-38)55(46-28-21-41(22-29-46)52(8,9)10)47-32-30-42(31-33-47)53(11)57-56-49-36-34-48(35-37-49)54(45-26-19-40(20-27-45)51(5,6)7)43-15-13-14-39(18-25-43)50(2,3)4/h13,15-37H,12,14H2,1-11H3
InChIKeyXWVGWLAGGYYAJV-UHFFFAOYSA-N
XLogP15.35
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.15
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine (CID 138469346) is 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine is CCc1ccc(N(c2ccc(N(C)SOc3ccc(N(C4=CC=C(C(C)(C)C)CC=C4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine?
The InChIKey is XWVGWLAGGYYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N3OS/c1-12-38-16-23-44(24-17-38)55(46-28-21-41(22-29-46)52(8,9)10)47-32-30-42(31-33-47)53(11)57-56-49-36-34-48(35-37-49)54(45-26-19-40(20-27-45)51(5,6)7)43-15-13-14-39(18-25-43)50(2,3)4/h13,15-37H,12,14H2,1-11H3.
What are the key properties of 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine?
1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine has a molecular weight of 776.15 g/mol, XLogP of 15.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 138469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).