bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate

C72H70N4O7S4 — CID 139145467

IUPACbis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate
SMILESNc1ccc(-c2ccc(N)cc2)cc1.Nc1ccc(-c2ccc(N)cc2)cc1.O.O.O.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H12N2.4C12H10OS.3H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*1-8H,13-14H2;4*1-10H;3*1H2
InChIKeyMXGRFNCMPWYCBT-UHFFFAOYSA-N
MW1231.64 g/mol
LogP13.98
Rot. Bonds10

About bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate

bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate (PubChem CID 139145467) has the molecular formula C72H70N4O7S4 and a molecular weight of 1231.64 g/mol. Its IUPAC name is bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate.

Molecular Properties

Compound Namebis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate
PubChem CID139145467
Molecular FormulaC72H70N4O7S4
Molecular Weight1231.64 g/mol
Exact Mass1230.41
IUPAC Namebis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate
SMILESNc1ccc(-c2ccc(N)cc2)cc1.Nc1ccc(-c2ccc(N)cc2)cc1.O.O.O.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H12N2.4C12H10OS.3H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*1-8H,13-14H2;4*1-10H;3*1H2
InChIKeyMXGRFNCMPWYCBT-UHFFFAOYSA-N
XLogP13.98
TPSA266.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.64
LogP ≤ 513.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate?
The IUPAC name of bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate (CID 139145467) is bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate.
What is the SMILES notation for bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate?
The canonical SMILES for bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate is Nc1ccc(-c2ccc(N)cc2)cc1.Nc1ccc(-c2ccc(N)cc2)cc1.O.O.O.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.O=S(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate?
The InChIKey is MXGRFNCMPWYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.4C12H10OS.3H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*1-8H,13-14H2;4*1-10H;3*1H2.
What are the key properties of bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate?
bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate has a molecular weight of 1231.64 g/mol, XLogP of 13.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-aminophenyl)aniline);benzenesulfinylbenzene;trihydrate is sourced from PubChem (CID 139145467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).