9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane

C59H52N4 — CID 90728189

IUPAC9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane
SMILESCC.CC.Cc1ccc2c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c2c1
InChIInChI=1S/C55H40N4.2C2H6/c1-35-26-27-46-47(30-35)55(59(51-25-13-15-29-57-51)53-44-22-10-6-18-40(44)34-41-19-7-11-23-45(41)53)49-32-37(3)36(2)31-48(49)54(46)58(50-24-12-14-28-56-50)52-42-20-8-4-16-38(42)33-39-17-5-9-21-43(39)52;2*1-2/h4-34H,1-3H3;2*1-2H3
InChIKeyODLVSSWWTTVZSH-UHFFFAOYSA-N
MW817.09 g/mol
LogP17.31
Rot. Bonds6

About 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane (PubChem CID 90728189) has the molecular formula C59H52N4 and a molecular weight of 817.09 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane.

Molecular Properties

Compound Name9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane
PubChem CID90728189
Molecular FormulaC59H52N4
Molecular Weight817.09 g/mol
Exact Mass816.42
IUPAC Name9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane
SMILESCC.CC.Cc1ccc2c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c2c1
InChIInChI=1S/C55H40N4.2C2H6/c1-35-26-27-46-47(30-35)55(59(51-25-13-15-29-57-51)53-44-22-10-6-18-40(44)34-41-19-7-11-23-45(41)53)49-32-37(3)36(2)31-48(49)54(46)58(50-24-12-14-28-56-50)52-42-20-8-4-16-38(42)33-39-17-5-9-21-43(39)52;2*1-2/h4-34H,1-3H3;2*1-2H3
InChIKeyODLVSSWWTTVZSH-UHFFFAOYSA-N
XLogP17.31
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane?
The IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane (CID 90728189) is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane.
What is the SMILES notation for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane?
The canonical SMILES for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane is CC.CC.Cc1ccc2c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccn3)c3c4ccccc4cc4ccccc34)c2c1.
What is the InChIKey of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane?
The InChIKey is ODLVSSWWTTVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4.2C2H6/c1-35-26-27-46-47(30-35)55(59(51-25-13-15-29-57-51)53-44-22-10-6-18-40(44)34-41-19-7-11-23-45(41)53)49-32-37(3)36(2)31-48(49)54(46)58(50-24-12-14-28-56-50)52-42-20-8-4-16-38(42)33-39-17-5-9-21-43(39)52;2*1-2/h4-34H,1-3H3;2*1-2H3.
What are the key properties of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane?
9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane has a molecular weight of 817.09 g/mol, XLogP of 17.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dipyridin-2-ylanthracene-9,10-diamine;ethane is sourced from PubChem (CID 90728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).