17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene

C52H49N5 — CID 171402774

IUPAC17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
SMILESCc1cccc(C)c1-c1nc(-c2c(C)cccc2C)c2c(cc3c4c5c(ncc4n4c6cnc7c(c6c2c34)C2CC3CC(CC7C3)C2)C2CC3CC(C2)CC5C3)n1
InChIInChI=1S/C52H49N5/c1-24-7-5-8-25(2)40(24)50-45-37(55-52(56-50)41-26(3)9-6-10-27(41)4)21-36-44-38(22-53-48-34-17-28-11-29(18-34)14-32(13-28)42(44)48)57-39-23-54-49-35-19-30-12-31(20-35)16-33(15-30)43(49)46(39)47(45)51(36)57/h5-10,21-23,28-35H,11-20H2,1-4H3
InChIKeyIEJPJKJTCPVSFF-UHFFFAOYSA-N
MW744.00 g/mol
LogP12.92
Rot. Bonds2

About 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene

17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene (PubChem CID 171402774) has the molecular formula C52H49N5 and a molecular weight of 744.00 g/mol. Its IUPAC name is 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene.

Molecular Properties

Compound Name17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
PubChem CID171402774
Molecular FormulaC52H49N5
Molecular Weight744.00 g/mol
Exact Mass743.40
IUPAC Name17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
SMILESCc1cccc(C)c1-c1nc(-c2c(C)cccc2C)c2c(cc3c4c5c(ncc4n4c6cnc7c(c6c2c34)C2CC3CC(CC7C3)C2)C2CC3CC(C2)CC5C3)n1
InChIInChI=1S/C52H49N5/c1-24-7-5-8-25(2)40(24)50-45-37(55-52(56-50)41-26(3)9-6-10-27(41)4)21-36-44-38(22-53-48-34-17-28-11-29(18-34)14-32(13-28)42(44)48)57-39-23-54-49-35-19-30-12-31(20-35)16-33(15-30)43(49)46(39)47(45)51(36)57/h5-10,21-23,28-35H,11-20H2,1-4H3
InChIKeyIEJPJKJTCPVSFF-UHFFFAOYSA-N
XLogP12.92
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.00
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene with MolForge

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Related Compounds

17-(2,6-dimethylphenyl)-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 167116470
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
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
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-(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
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
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
18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
CID 171402855
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
17,17,32,32,39,39-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
33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione
CID 171402759

Frequently Asked Questions

What is the IUPAC name of 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene?
The IUPAC name of 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene (CID 171402774) is 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene.
What is the SMILES notation for 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene?
The canonical SMILES for 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene is Cc1cccc(C)c1-c1nc(-c2c(C)cccc2C)c2c(cc3c4c5c(ncc4n4c6cnc7c(c6c2c34)C2CC3CC(CC7C3)C2)C2CC3CC(C2)CC5C3)n1.
What is the InChIKey of 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene?
The InChIKey is IEJPJKJTCPVSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N5/c1-24-7-5-8-25(2)40(24)50-45-37(55-52(56-50)41-26(3)9-6-10-27(41)4)21-36-44-38(22-53-48-34-17-28-11-29(18-34)14-32(13-28)42(44)48)57-39-23-54-49-35-19-30-12-31(20-35)16-33(15-30)43(49)46(39)47(45)51(36)57/h5-10,21-23,28-35H,11-20H2,1-4H3.
What are the key properties of 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene?
17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene has a molecular weight of 744.00 g/mol, XLogP of 12.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene is sourced from PubChem (CID 171402774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).