bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate

C48H60N4O17P2 — CID 11954344

IUPACbis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate
SMILESCOc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2
InChIKeyLHNYXTULDSJZRB-UHFFFAOYSA-N
MW1026.97 g/mol
LogP4.79
Rot. Bonds20

About bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate

bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate (PubChem CID 11954344) has the molecular formula C48H60N4O17P2 and a molecular weight of 1026.97 g/mol. Its IUPAC name is bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate.

Molecular Properties

Compound Namebis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate
PubChem CID11954344
Molecular FormulaC48H60N4O17P2
Molecular Weight1026.97 g/mol
Exact Mass1026.34
IUPAC Namebis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate
SMILESCOc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2
InChIKeyLHNYXTULDSJZRB-UHFFFAOYSA-N
XLogP4.79
TPSA338.50 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.97
LogP ≤ 54.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate?
The IUPAC name of bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate (CID 11954344) is bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate.
What is the SMILES notation for bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate?
The canonical SMILES for bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate is COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate?
The InChIKey is LHNYXTULDSJZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2.
What are the key properties of bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate?
bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate has a molecular weight of 1026.97 g/mol, XLogP of 4.79, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol);phosphoric acid;hydrate is sourced from PubChem (CID 11954344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).