2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine

C42H38N4 — CID 58855110

IUPAC2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
SMILESCc1cc(C)cc(N(c2ccc3c(C)c4cc(N(c5cc(C)cc(C)c5)c5ccccn5)ccc4c(C)c3c2)c2ccccn2)c1
InChIInChI=1S/C42H38N4/c1-27-19-28(2)22-35(21-27)45(41-11-7-9-17-43-41)33-13-15-37-32(6)40-26-34(14-16-38(40)31(5)39(37)25-33)46(42-12-8-10-18-44-42)36-23-29(3)20-30(4)24-36/h7-26H,1-6H3
InChIKeyCVWQHEMRCOSRPD-UHFFFAOYSA-N
MW598.79 g/mol
LogP11.57
Rot. Bonds6

About 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine

2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine (PubChem CID 58855110) has the molecular formula C42H38N4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
PubChem CID58855110
Molecular FormulaC42H38N4
Molecular Weight598.79 g/mol
Exact Mass598.31
IUPAC Name2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
SMILESCc1cc(C)cc(N(c2ccc3c(C)c4cc(N(c5cc(C)cc(C)c5)c5ccccn5)ccc4c(C)c3c2)c2ccccn2)c1
InChIInChI=1S/C42H38N4/c1-27-19-28(2)22-35(21-27)45(41-11-7-9-17-43-41)33-13-15-37-32(6)40-26-34(14-16-38(40)31(5)39(37)25-33)46(42-12-8-10-18-44-42)36-23-29(3)20-30(4)24-36/h7-26H,1-6H3
InChIKeyCVWQHEMRCOSRPD-UHFFFAOYSA-N
XLogP11.57
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?
The IUPAC name of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine (CID 58855110) is 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine.
What is the SMILES notation for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?
The canonical SMILES for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine is Cc1cc(C)cc(N(c2ccc3c(C)c4cc(N(c5cc(C)cc(C)c5)c5ccccn5)ccc4c(C)c3c2)c2ccccn2)c1.
What is the InChIKey of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?
The InChIKey is CVWQHEMRCOSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4/c1-27-19-28(2)22-35(21-27)45(41-11-7-9-17-43-41)33-13-15-37-32(6)40-26-34(14-16-38(40)31(5)39(37)25-33)46(42-12-8-10-18-44-42)36-23-29(3)20-30(4)24-36/h7-26H,1-6H3.
What are the key properties of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?
2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine has a molecular weight of 598.79 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-dimethyl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine is sourced from PubChem (CID 58855110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).