3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine

C34H50N4O4 — CID 102109061

IUPAC3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
SMILESCCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCC)c(OCCCCC)c3)nn2)cc1OCCCCC
InChIInChI=1S/C34H50N4O4/c1-5-9-13-21-39-29-19-17-27(25-31(29)41-23-15-11-7-3)33-35-37-34(38-36-33)28-18-20-30(40-22-14-10-6-2)32(26-28)42-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3
InChIKeyNNJNELVBHUPZRH-UHFFFAOYSA-N
MW578.80 g/mol
LogP8.88
Rot. Bonds22

About 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine

3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine (PubChem CID 102109061) has the molecular formula C34H50N4O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
PubChem CID102109061
Molecular FormulaC34H50N4O4
Molecular Weight578.80 g/mol
Exact Mass578.38
IUPAC Name3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
SMILESCCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCC)c(OCCCCC)c3)nn2)cc1OCCCCC
InChIInChI=1S/C34H50N4O4/c1-5-9-13-21-39-29-19-17-27(25-31(29)41-23-15-11-7-3)33-35-37-34(38-36-33)28-18-20-30(40-22-14-10-6-2)32(26-28)42-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3
InChIKeyNNJNELVBHUPZRH-UHFFFAOYSA-N
XLogP8.88
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
2-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-5-[5-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 132849584
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine (CID 102109061) is 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine is CCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCC)c(OCCCCC)c3)nn2)cc1OCCCCC.
What is the InChIKey of 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine?
The InChIKey is NNJNELVBHUPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4/c1-5-9-13-21-39-29-19-17-27(25-31(29)41-23-15-11-7-3)33-35-37-34(38-36-33)28-18-20-30(40-22-14-10-6-2)32(26-28)42-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3.
What are the key properties of 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine?
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine has a molecular weight of 578.80 g/mol, XLogP of 8.88, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 102109061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).