2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine

C24H27N3O6 — CID 134943538

IUPAC2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine
SMILESCOc1cc2c(c(N)c1OC)c1cc(OC)c(OC)c(N)c1c1cc(OC)c(OC)c(N)c21
InChIInChI=1S/C24H27N3O6/c1-28-13-7-10-16(19(25)22(13)31-4)11-8-14(29-2)24(33-6)21(27)18(11)12-9-15(30-3)23(32-5)20(26)17(10)12/h7-9H,25-27H2,1-6H3
InChIKeyBIOYFVFSOFPSGD-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.94
Rot. Bonds6

About 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine

2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine (PubChem CID 134943538) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine.

Molecular Properties

Compound Name2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine
PubChem CID134943538
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine
SMILESCOc1cc2c(c(N)c1OC)c1cc(OC)c(OC)c(N)c1c1cc(OC)c(OC)c(N)c21
InChIInChI=1S/C24H27N3O6/c1-28-13-7-10-16(19(25)22(13)31-4)11-8-14(29-2)24(33-6)21(27)18(11)12-9-15(30-3)23(32-5)20(26)17(10)12/h7-9H,25-27H2,1-6H3
InChIKeyBIOYFVFSOFPSGD-UHFFFAOYSA-N
XLogP3.94
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(3,4-Dimethoxy-5-nitro-phenyl)-vinyl]-naphthalene
CID 11151810
2,3-dimethoxy-5-[(Z)-2-naphthalen-2-ylethenyl]aniline
CID 11174230
2,3-dimethoxy-5-[(E)-2-naphthalen-2-ylethenyl]aniline
CID 11301193
[4-(3-Amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride
CID 45261098
2-Methoxy-5-(3,4,5-trimethoxyphenyl)naphthalen-1-amine
CID 60145019
2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
CID 11290586
6-(2-Amino-5-benzyloxy-4-methoxyphenyl)2,3-dimethoxy-naphthalene
CID 22716425
6-(2-Aminophenyl)-2,3-dimethoxynaphthalene
CID 22716427
6-(2-Amino-4-methoxyphenyl)-2,3-dimethoxynaphthalene
CID 22716433
2-(6,7-Dimethoxynaphthalen-2-yl)-4,5-dimethoxyaniline
CID 22716434
1-Amino-2,3,6,7,10,11-hexahexyloxytriphenylene
CID 88358524
2,3,6,7,10,11-Hexamethoxy-1,5,9-trinitrotriphenylene
CID 134943537

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine?
The IUPAC name of 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine (CID 134943538) is 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine.
What is the SMILES notation for 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine?
The canonical SMILES for 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine is COc1cc2c(c(N)c1OC)c1cc(OC)c(OC)c(N)c1c1cc(OC)c(OC)c(N)c21.
What is the InChIKey of 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine?
The InChIKey is BIOYFVFSOFPSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-28-13-7-10-16(19(25)22(13)31-4)11-8-14(29-2)24(33-6)21(27)18(11)12-9-15(30-3)23(32-5)20(26)17(10)12/h7-9H,25-27H2,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine?
2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine has a molecular weight of 453.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexamethoxytriphenylene-1,5,9-triamine is sourced from PubChem (CID 134943538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).