3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine

C62H72Cl2N2O6S — CID 102324846

IUPAC3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine
SMILESCCC1(COCCCCCCc2ccc(N(c3ccc(Cl)cc3)c3cc4c(cc3C)-c3ccc(N(c5ccc(Cl)cc5)c5ccc(CCCCCCOCC6(CC)COC6)cc5)c(C)c3S4(=O)=O)cc2)COC1
InChIInChI=1S/C62H72Cl2N2O6S/c1-5-61(41-71-42-61)39-69-35-13-9-7-11-15-47-17-25-51(26-18-47)65(53-29-21-49(63)22-30-53)57-34-33-55-56-37-45(3)58(38-59(56)73(67,68)60(55)46(57)4)66(54-31-23-50(64)24-32-54)52-27-19-48(20-28-52)16-12-8-10-14-36-70-40-62(6-2)43-72-44-62/h17-34,37-38H,5-16,35-36,39-44H2,1-4H3
InChIKeyXQENTAAXJDFBPS-UHFFFAOYSA-N
MW1044.24 g/mol
LogP16.46
Rot. Bonds26

About 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine

3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine (PubChem CID 102324846) has the molecular formula C62H72Cl2N2O6S and a molecular weight of 1044.24 g/mol. Its IUPAC name is 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine
PubChem CID102324846
Molecular FormulaC62H72Cl2N2O6S
Molecular Weight1044.24 g/mol
Exact Mass1042.45
IUPAC Name3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine
SMILESCCC1(COCCCCCCc2ccc(N(c3ccc(Cl)cc3)c3cc4c(cc3C)-c3ccc(N(c5ccc(Cl)cc5)c5ccc(CCCCCCOCC6(CC)COC6)cc5)c(C)c3S4(=O)=O)cc2)COC1
InChIInChI=1S/C62H72Cl2N2O6S/c1-5-61(41-71-42-61)39-69-35-13-9-7-11-15-47-17-25-51(26-18-47)65(53-29-21-49(63)22-30-53)57-34-33-55-56-37-45(3)58(38-59(56)73(67,68)60(55)46(57)4)66(54-31-23-50(64)24-32-54)52-27-19-48(20-28-52)16-12-8-10-14-36-70-40-62(6-2)43-72-44-62/h17-34,37-38H,5-16,35-36,39-44H2,1-4H3
InChIKeyXQENTAAXJDFBPS-UHFFFAOYSA-N
XLogP16.46
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.24
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]-N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 135194461
N-[4-[1-[4-[N-(2,4-dimethoxyphenyl)-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-dimethoxyaniline
CID 155152340
N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline
CID 102449689
N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline
CID 59012520
3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane
CID 123246352
4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
CID 146625561
3-ethyl-3-(octadecoxymethyl)oxetane
CID 22496628
4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-[4-[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 137418235
3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]
CID 157086780
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59372141
3-ethyl-3-(4-methoxybutoxymethyl)oxetane;3-ethyl-3-(6-methoxyhexoxymethyl)oxetane;3-ethyl-3-(5-methoxypentoxymethyl)oxetane;3-ethyl-3-(3-methoxypropoxymethyl)oxetane
CID 157403854

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine?
The IUPAC name of 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine (CID 102324846) is 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine is CCC1(COCCCCCCc2ccc(N(c3ccc(Cl)cc3)c3cc4c(cc3C)-c3ccc(N(c5ccc(Cl)cc5)c5ccc(CCCCCCOCC6(CC)COC6)cc5)c(C)c3S4(=O)=O)cc2)COC1.
What is the InChIKey of 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine?
The InChIKey is XQENTAAXJDFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72Cl2N2O6S/c1-5-61(41-71-42-61)39-69-35-13-9-7-11-15-47-17-25-51(26-18-47)65(53-29-21-49(63)22-30-53)57-34-33-55-56-37-45(3)58(38-59(56)73(67,68)60(55)46(57)4)66(54-31-23-50(64)24-32-54)52-27-19-48(20-28-52)16-12-8-10-14-36-70-40-62(6-2)43-72-44-62/h17-34,37-38H,5-16,35-36,39-44H2,1-4H3.
What are the key properties of 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine?
3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine has a molecular weight of 1044.24 g/mol, XLogP of 16.46, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-bis(4-chlorophenyl)-3-N,7-N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,6-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine is sourced from PubChem (CID 102324846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).