13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane

C44H60N4 — CID 177436040

IUPAC13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane
SMILESc1ccc(C2C3CCC(N3)C3C4CCCCC4C4CC(NC43)C(c3ccccc3)C3CCC(N3)C3C4CCCCC4C4CC2NC43)cc1
InChIInChI=1S/C44H60N4/c1-3-11-25(12-4-1)39-33-19-21-35(45-33)41-30-18-10-8-16-28(30)32-24-38(48-44(32)41)40(26-13-5-2-6-14-26)34-20-22-36(46-34)42-29-17-9-7-15-27(29)31-23-37(39)47-43(31)42/h1-6,11-14,27-48H,7-10,15-24H2
InChIKeyRIEWDKONRPLJAX-UHFFFAOYSA-N
MW644.99 g/mol
LogP7.37
Rot. Bonds2

About 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane

13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane (PubChem CID 177436040) has the molecular formula C44H60N4 and a molecular weight of 644.99 g/mol. Its IUPAC name is 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane.

Molecular Properties

Compound Name13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane
PubChem CID177436040
Molecular FormulaC44H60N4
Molecular Weight644.99 g/mol
Exact Mass644.48
IUPAC Name13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane
SMILESc1ccc(C2C3CCC(N3)C3C4CCCCC4C4CC(NC43)C(c3ccccc3)C3CCC(N3)C3C4CCCCC4C4CC2NC43)cc1
InChIInChI=1S/C44H60N4/c1-3-11-25(12-4-1)39-33-19-21-35(45-33)41-30-18-10-8-16-28(30)32-24-38(48-44(32)41)40(26-13-5-2-6-14-26)34-20-22-36(46-34)42-29-17-9-7-15-27(29)31-23-37(39)47-43(31)42/h1-6,11-14,27-48H,7-10,15-24H2
InChIKeyRIEWDKONRPLJAX-UHFFFAOYSA-N
XLogP7.37
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane?
The IUPAC name of 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane (CID 177436040) is 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane.
What is the SMILES notation for 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane?
The canonical SMILES for 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane is c1ccc(C2C3CCC(N3)C3C4CCCCC4C4CC(NC43)C(c3ccccc3)C3CCC(N3)C3C4CCCCC4C4CC2NC43)cc1.
What is the InChIKey of 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane?
The InChIKey is RIEWDKONRPLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4/c1-3-11-25(12-4-1)39-33-19-21-35(45-33)41-30-18-10-8-16-28(30)32-24-38(48-44(32)41)40(26-13-5-2-6-14-26)34-20-22-36(46-34)42-29-17-9-7-15-27(29)31-23-37(39)47-43(31)42/h1-6,11-14,27-48H,7-10,15-24H2.
What are the key properties of 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane?
13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane has a molecular weight of 644.99 g/mol, XLogP of 7.37, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,29-diphenyl-11,27,33,35-tetrazanonacyclo[28.2.1.19,12.114,17.125,28.02,10.03,8.018,26.019,24]hexatriacontane is sourced from PubChem (CID 177436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).