6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine

C57H44N4 — CID 169055736

IUPAC6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4c5c6c7ccccc7cc7c8c9ccccc9cc(N(c9ccccc9)c9ccccc9)c8n(c5cnc4n2c13)c76
InChIInChI=1S/C57H44N4/c1-56(2,3)35-25-26-45-41(29-35)42-30-36(57(4,5)6)31-44-50-51-47(32-58-55(50)61(45)52(42)44)60-53-43(27-33-17-13-16-24-40(33)49(51)53)48-39-23-15-14-18-34(39)28-46(54(48)60)59(37-19-9-7-10-20-37)38-21-11-8-12-22-38/h7-32H,1-6H3
InChIKeyGHQPUISNCYQRBB-UHFFFAOYSA-N
MW785.01 g/mol
LogP15.75
Rot. Bonds3

About 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine

6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine (PubChem CID 169055736) has the molecular formula C57H44N4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine.

Molecular Properties

Compound Name6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine
PubChem CID169055736
Molecular FormulaC57H44N4
Molecular Weight785.01 g/mol
Exact Mass784.36
IUPAC Name6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4c5c6c7ccccc7cc7c8c9ccccc9cc(N(c9ccccc9)c9ccccc9)c8n(c5cnc4n2c13)c76
InChIInChI=1S/C57H44N4/c1-56(2,3)35-25-26-45-41(29-35)42-30-36(57(4,5)6)31-44-50-51-47(32-58-55(50)61(45)52(42)44)60-53-43(27-33-17-13-16-24-40(33)49(51)53)48-39-23-15-14-18-34(39)28-46(54(48)60)59(37-19-9-7-10-20-37)38-21-11-8-12-22-38/h7-32H,1-6H3
InChIKeyGHQPUISNCYQRBB-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 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine with MolForge

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Related Compounds

6,11,24-tritert-butyl-N,N-diphenyl-15,17,20-triazadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,26.027,35.028,33.015,36]hexatriaconta-1(34),2,4,6,8(36),9(14),10,12,16,18,21(26),22,24,27(35),28,30,32-heptadecaen-13-amine
CID 169056478
6,11,24,29-tetratert-butyl-N,N-diphenyl-15,17,20-triazanonacyclo[18.10.1.14,8.02,19.03,16.09,14.021,26.027,31.015,32]dotriaconta-1(30),2,4,6,8(32),9(14),10,12,16,18,21(26),22,24,27(31),28-pentadecaen-22-amine
CID 169057001
6,11,33-tritert-butyl-N,N-diphenyl-15,17,20-triazadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2,4,6,8(36),9(14),10,12,16,18,21,23,25,27,29,31(35),32-heptadecaen-22-amine
CID 169057501
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
15,37-ditert-butyl-N,N-diphenyl-19,21,24-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 169056060
N,N-diphenyl-19,22,24-triazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,34.028,33.035,39.019,40]tetraconta-1(38),2,4(40),5,7,9,11,13,15,17,20,22,25(34),26,28,30,32,35(39),36-nonadecaen-26-amine
CID 169057203
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
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
15,28-ditert-butyl-N,N-diphenyl-19,24-diazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,30.031,39.033,38.019,40]tetraconta-1(39),2(23),3(20),4(40),5,7,9,11,13(18),14,16,21,25(30),26,28,31,33,35,37-nonadecaen-17-amine
CID 169056218
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
18,37-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
9,14,24-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

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine?
The IUPAC name of 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine (CID 169055736) is 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine.
What is the SMILES notation for 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine?
The canonical SMILES for 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4c5c6c7ccccc7cc7c8c9ccccc9cc(N(c9ccccc9)c9ccccc9)c8n(c5cnc4n2c13)c76.
What is the InChIKey of 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine?
The InChIKey is GHQPUISNCYQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N4/c1-56(2,3)35-25-26-45-41(29-35)42-30-36(57(4,5)6)31-44-50-51-47(32-58-55(50)61(45)52(42)44)60-53-43(27-33-17-13-16-24-40(33)49(51)53)48-39-23-15-14-18-34(39)28-46(54(48)60)59(37-19-9-7-10-20-37)38-21-11-8-12-22-38/h7-32H,1-6H3.
What are the key properties of 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine?
6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-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 6,11-ditert-butyl-N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-22-amine is sourced from PubChem (CID 169055736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).