5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene

C52H34N4O2 — CID 135033995

IUPAC5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
SMILESCOc1ccc(-c2c3nc4c(nc3c(-c3ccc(OC)cc3)c3nc5c(nc23)C2c3ccccc3C5c3ccccc32)C2c3ccccc3C4c3ccccc32)cc1
InChIInChI=1S/C52H34N4O2/c1-57-29-23-19-27(20-24-29)39-45-47(55-51-43-35-15-7-3-11-31(35)41(49(51)53-45)32-12-4-8-16-36(32)43)40(28-21-25-30(58-2)26-22-28)48-46(39)54-50-42-33-13-5-9-17-37(33)44(52(50)56-48)38-18-10-6-14-34(38)42/h3-26,41-44H,1-2H3
InChIKeyPBDJLWPUADEJPW-UHFFFAOYSA-N
MW746.87 g/mol
LogP10.90
Rot. Bonds4

About 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene

5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene (PubChem CID 135033995) has the molecular formula C52H34N4O2 and a molecular weight of 746.87 g/mol. Its IUPAC name is 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene.

Molecular Properties

Compound Name5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
PubChem CID135033995
Molecular FormulaC52H34N4O2
Molecular Weight746.87 g/mol
Exact Mass746.27
IUPAC Name5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
SMILESCOc1ccc(-c2c3nc4c(nc3c(-c3ccc(OC)cc3)c3nc5c(nc23)C2c3ccccc3C5c3ccccc32)C2c3ccccc3C4c3ccccc32)cc1
InChIInChI=1S/C52H34N4O2/c1-57-29-23-19-27(20-24-29)39-45-47(55-51-43-35-15-7-3-11-31(35)41(49(51)53-45)32-12-4-8-16-36(32)43)40(28-21-25-30(58-2)26-22-28)48-46(39)54-50-42-33-13-5-9-17-37(33)44(52(50)56-48)38-18-10-6-14-34(38)42/h3-26,41-44H,1-2H3
InChIKeyPBDJLWPUADEJPW-UHFFFAOYSA-N
XLogP10.90
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene 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 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The IUPAC name of 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene (CID 135033995) is 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene.
What is the SMILES notation for 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The canonical SMILES for 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene is COc1ccc(-c2c3nc4c(nc3c(-c3ccc(OC)cc3)c3nc5c(nc23)C2c3ccccc3C5c3ccccc32)C2c3ccccc3C4c3ccccc32)cc1.
What is the InChIKey of 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
The InChIKey is PBDJLWPUADEJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4O2/c1-57-29-23-19-27(20-24-29)39-45-47(55-51-43-35-15-7-3-11-31(35)41(49(51)53-45)32-12-4-8-16-36(32)43)40(28-21-25-30(58-2)26-22-28)48-46(39)54-50-42-33-13-5-9-17-37(33)44(52(50)56-48)38-18-10-6-14-34(38)42/h3-26,41-44H,1-2H3.
What are the key properties of 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene?
5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene has a molecular weight of 746.87 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene is sourced from PubChem (CID 135033995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).