1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene

C36H20N4 — CID 134552231

IUPAC1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c4ccccc4n4c5nc6ccccc6nc5c5ccccc5n1c2c34
InChIInChI=1S/C36H20N4/c1-2-10-22-21(9-1)17-20-31-32(22)26-19-18-24-23-11-3-7-15-29(23)40-34(24)35(26)39(31)30-16-8-4-12-25(30)33-36(40)38-28-14-6-5-13-27(28)37-33/h1-20H
InChIKeyBXSHQPPKRHOJPF-UHFFFAOYSA-N
MW508.58 g/mol
LogP9.05
Rot. Bonds

About 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene

1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene (PubChem CID 134552231) has the molecular formula C36H20N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene.

Molecular Properties

Compound Name1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene
PubChem CID134552231
Molecular FormulaC36H20N4
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c4ccccc4n4c5nc6ccccc6nc5c5ccccc5n1c2c34
InChIInChI=1S/C36H20N4/c1-2-10-22-21(9-1)17-20-31-32(22)26-19-18-24-23-11-3-7-15-29(23)40-34(24)35(26)39(31)30-16-8-4-12-25(30)33-36(40)38-28-14-6-5-13-27(28)37-33/h1-20H
InChIKeyBXSHQPPKRHOJPF-UHFFFAOYSA-N
XLogP9.05
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene with MolForge

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Related Compounds

14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
CID 134552227
21-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577842
21-(7-phenylbenzo[g]carbazol-9-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577794
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
CID 170235573
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
25-(4-phenylphenyl)-12,14,21,25-tetrazanonacyclo[21.10.1.02,11.03,8.012,34.013,22.015,20.024,32.026,31]tetratriaconta-1(34),2(11),3,5,7,9,13,15,17,19,21,23,26,28,30,32-hexadecaene;3-(3-phenylphenyl)-3,19,21,28-tetrazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13,15,17,20,22,24,26,28-tetradecaene;25-phenyl-12,14,21,25-tetrazanonacyclo[21.10.1.02,11.03,8.012,34.013,22.015,20.024,32.026,31]tetratriaconta-1(34),2(11),3,5,7,9,13,15,17,19,21,23,26,28,30,32-hexadecaene;3-phenyl-3,19,21,28-tetrazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13,15,17,20,22,24,26,28-tetradecaene
CID 158048205
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
9-phenyl-21-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 126577852
14-(9-phenylcarbazol-3-yl)-1,18,25-triazaheptacyclo[14.10.1.02,11.03,8.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17,19,21,23,25-tridecaene
CID 126577968
14-(3-naphthalen-2-ylquinoxalin-2-yl)-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 148811701

Frequently Asked Questions

What is the IUPAC name of 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene?
The IUPAC name of 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene (CID 134552231) is 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene.
What is the SMILES notation for 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene?
The canonical SMILES for 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene is c1ccc2c(c1)ccc1c2c2ccc3c4ccccc4n4c5nc6ccccc6nc5c5ccccc5n1c2c34.
What is the InChIKey of 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene?
The InChIKey is BXSHQPPKRHOJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4/c1-2-10-22-21(9-1)17-20-31-32(22)26-19-18-24-23-11-3-7-15-29(23)40-34(24)35(26)39(31)30-16-8-4-12-25(30)33-36(40)38-28-14-6-5-13-27(28)37-33/h1-20H.
What are the key properties of 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene?
1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene has a molecular weight of 508.58 g/mol, XLogP of 9.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene is sourced from PubChem (CID 134552231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).