17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene

C50H45N3 — CID 164528184

IUPAC17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
SMILESCC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2cc3c(c4c5c6c(ncc5n1c24)C1CC2CC(C1)CC6C2)C(C)(C)c1cccc2cccc-3c12
InChIInChI=1S/C50H45N3/c1-48(2)33-14-7-8-15-34(33)50(5,6)47-44(48)40-32-22-31-30-13-9-11-27-12-10-16-35(38(27)30)49(3,4)43(31)42-41-37(53(46(32)42)36(40)24-52-47)23-51-45-29-20-25-17-26(21-29)19-28(18-25)39(41)45/h7-16,22-26,28-29H,17-21H2,1-6H3
InChIKeyPAUMVBHJJQKLKQ-UHFFFAOYSA-N
MW687.93 g/mol
LogP12.44
Rot. Bonds

About 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene

17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene (PubChem CID 164528184) has the molecular formula C50H45N3 and a molecular weight of 687.93 g/mol. Its IUPAC name is 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene.

Molecular Properties

Compound Name17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
PubChem CID164528184
Molecular FormulaC50H45N3
Molecular Weight687.93 g/mol
Exact Mass687.36
IUPAC Name17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
SMILESCC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2cc3c(c4c5c6c(ncc5n1c24)C1CC2CC(C1)CC6C2)C(C)(C)c1cccc2cccc-3c12
InChIInChI=1S/C50H45N3/c1-48(2)33-14-7-8-15-34(33)50(5,6)47-44(48)40-32-22-31-30-13-9-11-27-12-10-16-35(38(27)30)49(3,4)43(31)42-41-37(53(46(32)42)36(40)24-52-47)23-51-45-29-20-25-17-26(21-29)19-28(18-25)39(41)45/h7-16,22-26,28-29H,17-21H2,1-6H3
InChIKeyPAUMVBHJJQKLKQ-UHFFFAOYSA-N
XLogP12.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene with MolForge

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Related Compounds

31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]
CID 167116720
23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaen-9-one
CID 171402684
16,18-di(dibenzofuran-1-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15(33),16,18,20,29,31-nonaene
CID 171402800
17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
CID 171402724
17-(4-phenylphenyl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402831
9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene
CID 171402869
17-(1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaen-17-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402978
16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
CID 167116312

Frequently Asked Questions

What is the IUPAC name of 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene?
The IUPAC name of 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene (CID 164528184) is 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene.
What is the SMILES notation for 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene?
The canonical SMILES for 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene is CC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2cc3c(c4c5c6c(ncc5n1c24)C1CC2CC(C1)CC6C2)C(C)(C)c1cccc2cccc-3c12.
What is the InChIKey of 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene?
The InChIKey is PAUMVBHJJQKLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3/c1-48(2)33-14-7-8-15-34(33)50(5,6)47-44(48)40-32-22-31-30-13-9-11-27-12-10-16-35(38(27)30)49(3,4)43(31)42-41-37(53(46(32)42)36(40)24-52-47)23-51-45-29-20-25-17-26(21-29)19-28(18-25)39(41)45/h7-16,22-26,28-29H,17-21H2,1-6H3.
What are the key properties of 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene?
17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene has a molecular weight of 687.93 g/mol, XLogP of 12.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene is sourced from PubChem (CID 164528184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).