2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine

C46H44N2 — CID 88869113

IUPAC2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESCCc1c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc2c(CC)c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc12
InChIInChI=1S/C46H44N2/c1-7-41-43-21-19-38(48(36-17-13-10-14-18-36)40-27-33(5)24-34(6)28-40)30-46(43)42(8-2)44-22-20-37(29-45(41)44)47(35-15-11-9-12-16-35)39-25-31(3)23-32(4)26-39/h9-30H,7-8H2,1-6H3
InChIKeyYNJZPQALQGMTOK-UHFFFAOYSA-N
MW624.87 g/mol
LogP13.29
Rot. Bonds8

About 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine

2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine (PubChem CID 88869113) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine
PubChem CID88869113
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESCCc1c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc2c(CC)c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc12
InChIInChI=1S/C46H44N2/c1-7-41-43-21-19-38(48(36-17-13-10-14-18-36)40-27-33(5)24-34(6)28-40)30-46(43)42(8-2)44-22-20-37(29-45(41)44)47(35-15-11-9-12-16-35)39-25-31(3)23-32(4)26-39/h9-30H,7-8H2,1-6H3
InChIKeyYNJZPQALQGMTOK-UHFFFAOYSA-N
XLogP13.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine?
The IUPAC name of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine (CID 88869113) is 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine.
What is the SMILES notation for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine?
The canonical SMILES for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine is CCc1c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc2c(CC)c2ccc(N(c3ccccc3)c3cc(C)cc(C)c3)cc12.
What is the InChIKey of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine?
The InChIKey is YNJZPQALQGMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2/c1-7-41-43-21-19-38(48(36-17-13-10-14-18-36)40-27-33(5)24-34(6)28-40)30-46(43)42(8-2)44-22-20-37(29-45(41)44)47(35-15-11-9-12-16-35)39-25-31(3)23-32(4)26-39/h9-30H,7-8H2,1-6H3.
What are the key properties of 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine?
2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine has a molecular weight of 624.87 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine is sourced from PubChem (CID 88869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).