2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine

C46H60N6 — CID 174913167

IUPAC2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine
SMILESCCN(CC)c1ccc(-c2c(N)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c2N)cc1
InChIInChI=1S/C46H60N6/c1-9-49(10-2)37-25-17-33(18-26-37)41-42(34-19-27-38(28-20-34)50(11-3)12-4)45(47)44(36-23-31-40(32-24-36)52(15-7)16-8)46(48)43(41)35-21-29-39(30-22-35)51(13-5)14-6/h17-32H,9-16,47-48H2,1-8H3
InChIKeyVLEJBMZBXCDEFB-UHFFFAOYSA-N
MW697.03 g/mol
LogP10.90
Rot. Bonds16

About 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine

2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine (PubChem CID 174913167) has the molecular formula C46H60N6 and a molecular weight of 697.03 g/mol. Its IUPAC name is 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine
PubChem CID174913167
Molecular FormulaC46H60N6
Molecular Weight697.03 g/mol
Exact Mass696.49
IUPAC Name2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine
SMILESCCN(CC)c1ccc(-c2c(N)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c2N)cc1
InChIInChI=1S/C46H60N6/c1-9-49(10-2)37-25-17-33(18-26-37)41-42(34-19-27-38(28-20-34)50(11-3)12-4)45(47)44(36-23-31-40(32-24-36)52(15-7)16-8)46(48)43(41)35-21-29-39(30-22-35)51(13-5)14-6/h17-32H,9-16,47-48H2,1-8H3
InChIKeyVLEJBMZBXCDEFB-UHFFFAOYSA-N
XLogP10.90
TPSA65.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.03
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine?
The IUPAC name of 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine (CID 174913167) is 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine?
The canonical SMILES for 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine is CCN(CC)c1ccc(-c2c(N)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c(-c3ccc(N(CC)CC)cc3)c2N)cc1.
What is the InChIKey of 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine?
The InChIKey is VLEJBMZBXCDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6/c1-9-49(10-2)37-25-17-33(18-26-37)41-42(34-19-27-38(28-20-34)50(11-3)12-4)45(47)44(36-23-31-40(32-24-36)52(15-7)16-8)46(48)43(41)35-21-29-39(30-22-35)51(13-5)14-6/h17-32H,9-16,47-48H2,1-8H3.
What are the key properties of 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine?
2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine has a molecular weight of 697.03 g/mol, XLogP of 10.90, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrakis[4-(diethylamino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 174913167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).