2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol

C48H30N6O6 — CID 136732194

IUPAC2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol
SMILESOc1ccccc1-c1nc2c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c2nc1-c1ccccc1O
InChIInChI=1S/C48H30N6O6/c55-31-19-7-1-13-25(31)37-38(26-14-2-8-20-32(26)56)50-44-43(49-37)45-47(53-40(28-16-4-10-22-34(28)58)39(51-45)27-15-3-9-21-33(27)57)48-46(44)52-41(29-17-5-11-23-35(29)59)42(54-48)30-18-6-12-24-36(30)60/h1-24,55-60H
InChIKeyRHVRNENVZCSWEO-UHFFFAOYSA-N
MW786.80 g/mol
LogP9.75
Rot. Bonds6

About 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol

2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol (PubChem CID 136732194) has the molecular formula C48H30N6O6 and a molecular weight of 786.80 g/mol. Its IUPAC name is 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol.

Molecular Properties

Compound Name2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol
PubChem CID136732194
Molecular FormulaC48H30N6O6
Molecular Weight786.80 g/mol
Exact Mass786.22
IUPAC Name2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol
SMILESOc1ccccc1-c1nc2c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c2nc1-c1ccccc1O
InChIInChI=1S/C48H30N6O6/c55-31-19-7-1-13-25(31)37-38(26-14-2-8-20-32(26)56)50-44-43(49-37)45-47(53-40(28-16-4-10-22-34(28)58)39(51-45)27-15-3-9-21-33(27)57)48-46(44)52-41(29-17-5-11-23-35(29)59)42(54-48)30-18-6-12-24-36(30)60/h1-24,55-60H
InChIKeyRHVRNENVZCSWEO-UHFFFAOYSA-N
XLogP9.75
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500786.80
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_66_E(1)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol?
The IUPAC name of 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol (CID 136732194) is 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol.
What is the SMILES notation for 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol?
The canonical SMILES for 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol is Oc1ccccc1-c1nc2c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c3nc(-c4ccccc4O)c(-c4ccccc4O)nc3c2nc1-c1ccccc1O.
What is the InChIKey of 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol?
The InChIKey is RHVRNENVZCSWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6O6/c55-31-19-7-1-13-25(31)37-38(26-14-2-8-20-32(26)56)50-44-43(49-37)45-47(53-40(28-16-4-10-22-34(28)58)39(51-45)27-15-3-9-21-33(27)57)48-46(44)52-41(29-17-5-11-23-35(29)59)42(54-48)30-18-6-12-24-36(30)60/h1-24,55-60H.
What are the key properties of 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol?
2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol has a molecular weight of 786.80 g/mol, XLogP of 9.75, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,10,11,16,17-pentakis(2-hydroxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]phenol is sourced from PubChem (CID 136732194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).