12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene

C52H76N4 — CID 177419141

IUPAC12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
SMILESCCC1C(CC)C2NC(C3NC(C(CC)C(CC)C4NC(C5NC1C1C6C=CC(CC6)C51)C1C5C=CC(CC5)C41)C1C4C=CC(CC4)C31)C1C3C=CC(CC3)C21
InChIInChI=1S/C52H76N4/c1-5-33-34(6-2)46-38-26-11-19-30(20-12-26)42(38)51(54-46)52-44-32-23-15-28(16-24-32)40(44)48(56-52)36(8-4)35(7-3)47-39-27-13-21-31(22-14-27)43(39)50(55-47)49-41-29-17-9-25(10-18-29)37(41)45(33)53-49/h9,11,13,15,17,19,21,23,25-56H,5-8,10,12,14,16,18,20,22,24H2,1-4H3
InChIKeyFAESJNAPXFAKFF-UHFFFAOYSA-N
MW757.21 g/mol
LogP8.78
Rot. Bonds4

About 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene

12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene (PubChem CID 177419141) has the molecular formula C52H76N4 and a molecular weight of 757.21 g/mol. Its IUPAC name is 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene.

Molecular Properties

Compound Name12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
PubChem CID177419141
Molecular FormulaC52H76N4
Molecular Weight757.21 g/mol
Exact Mass756.61
IUPAC Name12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
SMILESCCC1C(CC)C2NC(C3NC(C(CC)C(CC)C4NC(C5NC1C1C6C=CC(CC6)C51)C1C5C=CC(CC5)C41)C1C4C=CC(CC4)C31)C1C3C=CC(CC3)C21
InChIInChI=1S/C52H76N4/c1-5-33-34(6-2)46-38-26-11-19-30(20-12-26)42(38)51(54-46)52-44-32-23-15-28(16-24-32)40(44)48(56-52)36(8-4)35(7-3)47-39-27-13-21-31(22-14-27)43(39)50(55-47)49-41-29-17-9-25(10-18-29)37(41)45(33)53-49/h9,11,13,15,17,19,21,23,25-56H,5-8,10,12,14,16,18,20,22,24H2,1-4H3
InChIKeyFAESJNAPXFAKFF-UHFFFAOYSA-N
XLogP8.78
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.21
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The IUPAC name of 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene (CID 177419141) is 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene.
What is the SMILES notation for 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The canonical SMILES for 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene is CCC1C(CC)C2NC(C3NC(C(CC)C(CC)C4NC(C5NC1C1C6C=CC(CC6)C51)C1C5C=CC(CC5)C41)C1C4C=CC(CC4)C31)C1C3C=CC(CC3)C21.
What is the InChIKey of 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The InChIKey is FAESJNAPXFAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4/c1-5-33-34(6-2)46-38-26-11-19-30(20-12-26)42(38)51(54-46)52-44-32-23-15-28(16-24-32)40(44)48(56-52)36(8-4)35(7-3)47-39-27-13-21-31(22-14-27)43(39)50(55-47)49-41-29-17-9-25(10-18-29)37(41)45(33)53-49/h9,11,13,15,17,19,21,23,25-56H,5-8,10,12,14,16,18,20,22,24H2,1-4H3.
What are the key properties of 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene has a molecular weight of 757.21 g/mol, XLogP of 8.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene is sourced from PubChem (CID 177419141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).