1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione

C32H32N4O4 — CID 71319004

IUPAC1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
SMILESNc1cc(OCCCc2ccccc2)c(N)c2c1C(=O)c1c(N)cc(OCCCc3ccccc3)c(N)c1C2=O
InChIInChI=1S/C32H32N4O4/c33-21-17-23(39-15-7-13-19-9-3-1-4-10-19)29(35)27-25(21)31(37)26-22(34)18-24(30(36)28(26)32(27)38)40-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16,33-36H2
InChIKeyPZPRXGNBWCUNFZ-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.81
Rot. Bonds10

About 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione

1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione (PubChem CID 71319004) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
PubChem CID71319004
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
SMILESNc1cc(OCCCc2ccccc2)c(N)c2c1C(=O)c1c(N)cc(OCCCc3ccccc3)c(N)c1C2=O
InChIInChI=1S/C32H32N4O4/c33-21-17-23(39-15-7-13-19-9-3-1-4-10-19)29(35)27-25(21)31(37)26-22(34)18-24(30(36)28(26)32(27)38)40-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16,33-36H2
InChIKeyPZPRXGNBWCUNFZ-UHFFFAOYSA-N
XLogP4.81
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-(3-phenylpropoxy)aniline
CID 83005249
1,4,5,8-tetraamino-2,7-bis(2-ethoxyphenoxy)anthracene-9,10-dione
CID 71318984
1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
CID 57038615
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
4-N,4-N-dimethyl-2-(3-phenylpropoxy)benzene-1,4-diamine
CID 79588899
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 107699954
7-chloro-5-(3-phenylpropoxy)-1H-quinolin-2-one
CID 169119721
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
4-hydrazinyl-6-(3-phenylpropoxy)pyrimidin-2-amine
CID 80930333
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione (CID 71319004) is 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione is Nc1cc(OCCCc2ccccc2)c(N)c2c1C(=O)c1c(N)cc(OCCCc3ccccc3)c(N)c1C2=O.
What is the InChIKey of 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione?
The InChIKey is PZPRXGNBWCUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c33-21-17-23(39-15-7-13-19-9-3-1-4-10-19)29(35)27-25(21)31(37)26-22(34)18-24(30(36)28(26)32(27)38)40-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16,33-36H2.
What are the key properties of 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione has a molecular weight of 536.63 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione is sourced from PubChem (CID 71319004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).