21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane

C44H51N5O — CID 91613735

IUPAC21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane
SMILESON1C2C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3NC(C(c4ccccc4)C3c3ccccc3)C1C1CCC2N1
InChIInChI=1S/C44H51N5O/c50-49-43-34-24-23-32(46-34)37(27-13-5-1-6-14-27)31-21-22-33(45-31)38(28-15-7-2-8-16-28)41-39(29-17-9-3-10-18-29)40(30-19-11-4-12-20-30)42(48-41)44(49)36-26-25-35(43)47-36/h1-20,31-48,50H,21-26H2
InChIKeyWFVHWOAUSPSYEW-UHFFFAOYSA-N
MW665.93 g/mol
LogP6.28
Rot. Bonds4

About 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane

21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane (PubChem CID 91613735) has the molecular formula C44H51N5O and a molecular weight of 665.93 g/mol. Its IUPAC name is 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane.

Molecular Properties

Compound Name21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane
PubChem CID91613735
Molecular FormulaC44H51N5O
Molecular Weight665.93 g/mol
Exact Mass665.41
IUPAC Name21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane
SMILESON1C2C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3NC(C(c4ccccc4)C3c3ccccc3)C1C1CCC2N1
InChIInChI=1S/C44H51N5O/c50-49-43-34-24-23-32(46-34)37(27-13-5-1-6-14-27)31-21-22-33(45-31)38(28-15-7-2-8-16-28)41-39(29-17-9-3-10-18-29)40(30-19-11-4-12-20-30)42(48-41)44(49)36-26-25-35(43)47-36/h1-20,31-48,50H,21-26H2
InChIKeyWFVHWOAUSPSYEW-UHFFFAOYSA-N
XLogP6.28
TPSA71.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.93
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane?
The IUPAC name of 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane (CID 91613735) is 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane.
What is the SMILES notation for 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane?
The canonical SMILES for 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane is ON1C2C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3NC(C(c4ccccc4)C3c3ccccc3)C1C1CCC2N1.
What is the InChIKey of 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane?
The InChIKey is WFVHWOAUSPSYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O/c50-49-43-34-24-23-32(46-34)37(27-13-5-1-6-14-27)31-21-22-33(45-31)38(28-15-7-2-8-16-28)41-39(29-17-9-3-10-18-29)40(30-19-11-4-12-20-30)42(48-41)44(49)36-26-25-35(43)47-36/h1-20,31-48,50H,21-26H2.
What are the key properties of 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane?
21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane has a molecular weight of 665.93 g/mol, XLogP of 6.28, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxy-3,4,6,11-tetraphenyl-21,22,23,24,25-pentazahexacyclo[14.4.1.12,5.17,10.112,15.117,20]pentacosane is sourced from PubChem (CID 91613735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).