6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine

C52H58N2O4 — CID 67779403

About 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine

6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine (PubChem CID 67779403) has the molecular formula C52H58N2O4 and a molecular weight of 775.05 g/mol. Its IUPAC name is 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine.

Molecular Properties

• Compound Name: 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine
• PubChem CID: 67779403
• Molecular Formula: C52H58N2O4
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.44
• IUPAC Name: 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine
• SMILES: CCCCN(CCCC)c1ccc2c(c1)Oc1cc(OCC)c(N(c3ccccc3C)c3ccccc3C)cc1C2c1ccccc1COCc1ccc(OC)cc1
• InChI: InChI=1S/C52H58N2O4/c1-7-10-30-53(31-11-8-2)41-26-29-44-49(32-41)58-50-34-51(57-9-3)48(54(46-22-16-12-18-37(46)4)47-23-17-13-19-38(47)5)33-45(50)52(44)43-21-15-14-20-40(43)36-56-35-39-24-27-42(55-6)28-25-39/h12-29,32-34,52H,7-11,30-31,35-36H2,1-6H3
• InChIKey: PTVYFMXXCPVTLT-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine?

The IUPAC name of 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine (CID 67779403) is 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine.

What is the SMILES notation for 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine?

The canonical SMILES for 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(OCC)c(N(c3ccccc3C)c3ccccc3C)cc1C2c1ccccc1COCc1ccc(OC)cc1.

What is the InChIKey of 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine?

The InChIKey is PTVYFMXXCPVTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N2O4/c1-7-10-30-53(31-11-8-2)41-26-29-44-49(32-41)58-50-34-51(57-9-3)48(54(46-22-16-12-18-37(46)4)47-23-17-13-19-38(47)5)33-45(50)52(44)43-21-15-14-20-40(43)36-56-35-39-24-27-42(55-6)28-25-39/h12-29,32-34,52H,7-11,30-31,35-36H2,1-6H3.

What are the key properties of 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine?

6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine has a molecular weight of 775.05 g/mol, XLogP of 13.59, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N-dibutyl-3-ethoxy-9-[2-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N,2-N-bis(2-methylphenyl)-9H-xanthene-2,6-diamine is sourced from PubChem (CID 67779403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).