4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline

C32H24N2O2 — CID 102055661

IUPAC4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C32H24N2O2/c33-19-9-13-21(14-10-19)35-27-17-18-28(36-22-15-11-20(34)12-16-22)32-30-24-6-2-1-5-23(24)29(31(27)32)25-7-3-4-8-26(25)30/h1-18,29-30H,33-34H2
InChIKeyAGQHRRYMGFGBLE-UHFFFAOYSA-N
MW468.56 g/mol
LogP7.42
Rot. Bonds4

About 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline

4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline (PubChem CID 102055661) has the molecular formula C32H24N2O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline.

Molecular Properties

Compound Name4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline
PubChem CID102055661
Molecular FormulaC32H24N2O2
Molecular Weight468.56 g/mol
Exact Mass468.18
IUPAC Name4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C32H24N2O2/c33-19-9-13-21(14-10-19)35-27-17-18-28(36-22-15-11-20(34)12-16-22)32-30-24-6-2-1-5-23(24)29(31(27)32)25-7-3-4-8-26(25)30/h1-18,29-30H,33-34H2
InChIKeyAGQHRRYMGFGBLE-UHFFFAOYSA-N
XLogP7.42
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline?
The IUPAC name of 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline (CID 102055661) is 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline.
What is the SMILES notation for 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline?
The canonical SMILES for 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1.
What is the InChIKey of 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline?
The InChIKey is AGQHRRYMGFGBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O2/c33-19-9-13-21(14-10-19)35-27-17-18-28(36-22-15-11-20(34)12-16-22)32-30-24-6-2-1-5-23(24)29(31(27)32)25-7-3-4-8-26(25)30/h1-18,29-30H,33-34H2.
What are the key properties of 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline?
4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline has a molecular weight of 468.56 g/mol, XLogP of 7.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-aminophenoxy)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]aniline is sourced from PubChem (CID 102055661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).