1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine

C62H68N2O8 — CID 90246764

IUPAC1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine
SMILESc1ccc2cc3c(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)ccc(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)c3cc2c1
InChIInChI=1S/C62H68N2O8/c1-2-12-50-40-56-55(39-49(50)11-1)57(63(51-25-17-45(18-26-51)41-69-59-13-3-7-35-65-59)52-27-19-46(20-28-52)42-70-60-14-4-8-36-66-60)33-34-58(56)64(53-29-21-47(22-30-53)43-71-61-15-5-9-37-67-61)54-31-23-48(24-32-54)44-72-62-16-6-10-38-68-62/h1-2,11-12,17-34,39-40,59-62H,3-10,13-16,35-38,41-44H2
InChIKeyKLKLZWPVOAOAJG-UHFFFAOYSA-N
MW969.23 g/mol
LogP15.11
Rot. Bonds18

About 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine (PubChem CID 90246764) has the molecular formula C62H68N2O8 and a molecular weight of 969.23 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine
PubChem CID90246764
Molecular FormulaC62H68N2O8
Molecular Weight969.23 g/mol
Exact Mass968.50
IUPAC Name1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine
SMILESc1ccc2cc3c(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)ccc(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)c3cc2c1
InChIInChI=1S/C62H68N2O8/c1-2-12-50-40-56-55(39-49(50)11-1)57(63(51-25-17-45(18-26-51)41-69-59-13-3-7-35-65-59)52-27-19-46(20-28-52)42-70-60-14-4-8-36-66-60)33-34-58(56)64(53-29-21-47(22-30-53)43-71-61-15-5-9-37-67-61)54-31-23-48(24-32-54)44-72-62-16-6-10-38-68-62/h1-2,11-12,17-34,39-40,59-62H,3-10,13-16,35-38,41-44H2
InChIKeyKLKLZWPVOAOAJG-UHFFFAOYSA-N
XLogP15.11
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.23
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine (CID 90246764) is 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine is c1ccc2cc3c(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)ccc(N(c4ccc(COC5CCCCO5)cc4)c4ccc(COC5CCCCO5)cc4)c3cc2c1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine?
The InChIKey is KLKLZWPVOAOAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N2O8/c1-2-12-50-40-56-55(39-49(50)11-1)57(63(51-25-17-45(18-26-51)41-69-59-13-3-7-35-65-59)52-27-19-46(20-28-52)42-70-60-14-4-8-36-66-60)33-34-58(56)64(53-29-21-47(22-30-53)43-71-61-15-5-9-37-67-61)54-31-23-48(24-32-54)44-72-62-16-6-10-38-68-62/h1-2,11-12,17-34,39-40,59-62H,3-10,13-16,35-38,41-44H2.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine has a molecular weight of 969.23 g/mol, XLogP of 15.11, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis[4-(oxan-2-yloxymethyl)phenyl]anthracene-1,4-diamine is sourced from PubChem (CID 90246764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).