18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine

C57H44N4 — CID 169057367

IUPAC18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1c3ccccc3cc3c4cc5c(nc4n2c31)c1cc(C(C)(C)C)cc2c3c4ccccc4ccc3n5c12
InChIInChI=1S/C57H44N4/c1-56(2,3)35-28-43-49-39-23-15-13-17-33(39)25-26-46(49)60-47-32-42-41-27-34-18-14-16-24-40(34)50-44-29-36(57(4,5)6)31-48(59(37-19-9-7-10-20-37)38-21-11-8-12-22-38)53(44)61(54(41)50)55(42)58-51(47)45(30-35)52(43)60/h7-32H,1-6H3
InChIKeyAMIFRGQGMFYMGX-UHFFFAOYSA-N
MW785.01 g/mol
LogP15.75
Rot. Bonds3

About 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine

18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine (PubChem CID 169057367) has the molecular formula C57H44N4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine.

Molecular Properties

Compound Name18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
PubChem CID169057367
Molecular FormulaC57H44N4
Molecular Weight785.01 g/mol
Exact Mass784.36
IUPAC Name18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1c3ccccc3cc3c4cc5c(nc4n2c31)c1cc(C(C)(C)C)cc2c3c4ccccc4ccc3n5c12
InChIInChI=1S/C57H44N4/c1-56(2,3)35-28-43-49-39-23-15-13-17-33(39)25-26-46(49)60-47-32-42-41-27-34-18-14-16-24-40(34)50-44-29-36(57(4,5)6)31-48(59(37-19-9-7-10-20-37)38-21-11-8-12-22-38)53(44)61(54(41)50)55(42)58-51(47)45(30-35)52(43)60/h7-32H,1-6H3
InChIKeyAMIFRGQGMFYMGX-UHFFFAOYSA-N
XLogP15.75
TPSA24.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine with MolForge

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Related Compounds

18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169057242
9,14,24-tritert-butyl-N,N-diphenyl-3,5,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27(35),28,30,32-heptadecaen-7-amine
CID 169055777
18,28-ditert-butyl-N,N-diphenyl-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16,18,20(40),22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169056295
18,37-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(38),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(34),26,28,30,32,35(39),36-nonadecaene-7,26-diamine
CID 169056224
9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine
CID 169056079
N,N-diphenyl-3,5,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169055966
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21(26),22,24,27(35),28,30,32-heptadecaen-22-amine
CID 169057542
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.029,34.016,36]hexatriaconta-1(35),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27,29,31,33-heptadecaen-7-amine
CID 169055974
18,28-ditert-butyl-N,N-diphenyl-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(15),7,9,11,13,16(40),17,19,21,25(30),26,28,31,33,35,37-nonadecaen-26-amine
CID 169056733
9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
CID 169056423
6,11-ditert-butyl-13-N,13-N,22-N,22-N-tetraphenyl-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.032,37.015,40]tetraconta-1(38),2(19),3(16),4,6,8(40),9(14),10,12,17,21(30),22,24,26,28,31(39),32,34,36-nonadecaene-13,22-diamine
CID 169056289
15,37-ditert-butyl-N,N-diphenyl-19,22,24-triazaundecacyclo[22.14.1.14,12.02,23.03,20.06,11.013,18.025,34.026,31.035,39.019,40]tetraconta-1(38),2,4,6,8,10,12(40),13(18),14,16,20,22,25(34),26,28,30,32,35(39),36-nonadecaen-17-amine
CID 169055935

Frequently Asked Questions

What is the IUPAC name of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?
The IUPAC name of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine (CID 169057367) is 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine.
What is the SMILES notation for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?
The canonical SMILES for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1c3ccccc3cc3c4cc5c(nc4n2c31)c1cc(C(C)(C)C)cc2c3c4ccccc4ccc3n5c12.
What is the InChIKey of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?
The InChIKey is AMIFRGQGMFYMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N4/c1-56(2,3)35-28-43-49-39-23-15-13-17-33(39)25-26-46(49)60-47-32-42-41-27-34-18-14-16-24-40(34)50-44-29-36(57(4,5)6)31-48(59(37-19-9-7-10-20-37)38-21-11-8-12-22-38)53(44)61(54(41)50)55(42)58-51(47)45(30-35)52(43)60/h7-32H,1-6H3.
What are the key properties of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?
18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine has a molecular weight of 785.01 g/mol, XLogP of 15.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine is sourced from PubChem (CID 169057367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).