1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane

C43H47N7O2 — CID 158669290

IUPAC1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane
SMILESC.C#Cc1ccc(N(c2ccc(C#C)cc2)c2ccc(C#C)cc2)cc1.[N-]=[N+]=NCCCCCCOc1ccc(OCCCCCCN=[N+]=[N-])cc1
InChIInChI=1S/C24H15N.C18H28N6O2.CH4/c1-4-19-7-13-22(14-8-19)25(23-15-9-20(5-2)10-16-23)24-17-11-21(6-3)12-18-24;19-23-21-13-5-1-3-7-15-25-17-9-11-18(12-10-17)26-16-8-4-2-6-14-22-24-20;/h1-3,7-18H;9-12H,1-8,13-16H2;1H4
InChIKeyIDTBMBPOKOHQND-UHFFFAOYSA-N
MW693.90 g/mol
LogP11.92
Rot. Bonds19

About 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane

1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane (PubChem CID 158669290) has the molecular formula C43H47N7O2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane.

Molecular Properties

Compound Name1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane
PubChem CID158669290
Molecular FormulaC43H47N7O2
Molecular Weight693.90 g/mol
Exact Mass693.38
IUPAC Name1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane
SMILESC.C#Cc1ccc(N(c2ccc(C#C)cc2)c2ccc(C#C)cc2)cc1.[N-]=[N+]=NCCCCCCOc1ccc(OCCCCCCN=[N+]=[N-])cc1
InChIInChI=1S/C24H15N.C18H28N6O2.CH4/c1-4-19-7-13-22(14-8-19)25(23-15-9-20(5-2)10-16-23)24-17-11-21(6-3)12-18-24;19-23-21-13-5-1-3-7-15-25-17-9-11-18(12-10-17)26-16-8-4-2-6-14-22-24-20;/h1-3,7-18H;9-12H,1-8,13-16H2;1H4
InChIKeyIDTBMBPOKOHQND-UHFFFAOYSA-N
XLogP11.92
TPSA119.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 102424524
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
CID 118283118
3-(4-ethynylphenoxy)propan-1-amine
CID 138985437
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene
CID 138973588
1-azido-11-prop-2-ynoxyundecane
CID 102411227
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
CID 175096982

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane?
The IUPAC name of 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane (CID 158669290) is 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane.
What is the SMILES notation for 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane?
The canonical SMILES for 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane is C.C#Cc1ccc(N(c2ccc(C#C)cc2)c2ccc(C#C)cc2)cc1.[N-]=[N+]=NCCCCCCOc1ccc(OCCCCCCN=[N+]=[N-])cc1.
What is the InChIKey of 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane?
The InChIKey is IDTBMBPOKOHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N.C18H28N6O2.CH4/c1-4-19-7-13-22(14-8-19)25(23-15-9-20(5-2)10-16-23)24-17-11-21(6-3)12-18-24;19-23-21-13-5-1-3-7-15-25-17-9-11-18(12-10-17)26-16-8-4-2-6-14-22-24-20;/h1-3,7-18H;9-12H,1-8,13-16H2;1H4.
What are the key properties of 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane?
1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane has a molecular weight of 693.90 g/mol, XLogP of 11.92, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(6-azidohexoxy)benzene;4-ethynyl-N,N-bis(4-ethynylphenyl)aniline;methane is sourced from PubChem (CID 158669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).