9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

C46H42N4O2 — CID 59133435

IUPAC9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
SMILESc1ccc(N(c2ccc(N3CCOCC3)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(N4CCOCC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42N4O2/c1-3-11-37(12-4-1)49(39-23-19-35(20-24-39)47-27-31-51-32-28-47)45-41-15-7-9-17-43(41)46(44-18-10-8-16-42(44)45)50(38-13-5-2-6-14-38)40-25-21-36(22-26-40)48-29-33-52-34-30-48/h1-26H,27-34H2
InChIKeyZPOCJKVTQYKJCN-UHFFFAOYSA-N
MW682.87 g/mol
LogP10.61
Rot. Bonds8

About 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 59133435) has the molecular formula C46H42N4O2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
PubChem CID59133435
Molecular FormulaC46H42N4O2
Molecular Weight682.87 g/mol
Exact Mass682.33
IUPAC Name9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
SMILESc1ccc(N(c2ccc(N3CCOCC3)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(N4CCOCC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42N4O2/c1-3-11-37(12-4-1)49(39-23-19-35(20-24-39)47-27-31-51-32-28-47)45-41-15-7-9-17-43(41)46(44-18-10-8-16-42(44)45)50(38-13-5-2-6-14-38)40-25-21-36(22-26-40)48-29-33-52-34-30-48/h1-26H,27-34H2
InChIKeyZPOCJKVTQYKJCN-UHFFFAOYSA-N
XLogP10.61
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (CID 59133435) is 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is c1ccc(N(c2ccc(N3CCOCC3)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(N4CCOCC4)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The InChIKey is ZPOCJKVTQYKJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O2/c1-3-11-37(12-4-1)49(39-23-19-35(20-24-39)47-27-31-51-32-28-47)45-41-15-7-9-17-43(41)46(44-18-10-8-16-42(44)45)50(38-13-5-2-6-14-38)40-25-21-36(22-26-40)48-29-33-52-34-30-48/h1-26H,27-34H2.
What are the key properties of 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 682.87 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 59133435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).