1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene

C28H15N5 — CID 146652400

IUPAC1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene
SMILESc1ccc2cc3c(cc2c1)nc1n3c2cccc3c2n1c1nc2c4ccccc4ccc2n31
InChIInChI=1S/C28H15N5/c1-2-8-18-15-24-20(14-17(18)7-1)29-27-32(24)23-11-5-10-22-26(23)33(27)28-30-25-19-9-4-3-6-16(19)12-13-21(25)31(22)28/h1-15H
InChIKeyWAFTWIXSYMOQQB-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.44
Rot. Bonds

About 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene

1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene (PubChem CID 146652400) has the molecular formula C28H15N5 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene
PubChem CID146652400
Molecular FormulaC28H15N5
Molecular Weight421.46 g/mol
Exact Mass421.13
IUPAC Name1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene
SMILESc1ccc2cc3c(cc2c1)nc1n3c2cccc3c2n1c1nc2c4ccccc4ccc2n31
InChIInChI=1S/C28H15N5/c1-2-8-18-15-24-20(14-17(18)7-1)29-27-32(24)23-11-5-10-22-26(23)33(27)28-30-25-19-9-4-3-6-16(19)12-13-21(25)31(22)28/h1-15H
InChIKeyWAFTWIXSYMOQQB-UHFFFAOYSA-N
XLogP6.44
TPSA39.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene with MolForge

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Related Compounds

25,25-dimethyl-1,3,14,20,34-pentazadecacyclo[17.16.1.02,14.04,13.06,11.015,36.020,35.021,33.024,32.026,31]hexatriaconta-2,4,6,8,10,12,15,17,19(36),21(33),22,24(32),26,28,30,34-hexadecaene
CID 146651882
6,33-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.07,12.018,39.023,38.024,36.026,34.027,32]nonatriaconta-2,4(16),5(13),7,9,11,14,18(39),19,21,24(36),25,27,29,31,34,37-heptadecaene
CID 146651899
12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene
CID 146652406
17-(2,4-diphenylphenyl)-9-[17-(2,5-diphenylphenyl)-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15,17,19(33),21,23,25,27,29,31-pentadecaen-9-yl]-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15,17,19(33),21,23,25,27,29,31-pentadecaene
CID 163974027
7,26-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene
CID 146652530
6-oxa-1,3,17,23,38-pentazaundecacyclo[20.17.1.02,17.04,16.05,13.07,12.018,40.023,39.024,37.025,30.031,36]tetraconta-2,4(16),5(13),7,9,11,14,18(40),19,21,24(37),25,27,29,31,33,35,38-octadecaene
CID 146651894
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
16-carbazol-9-yl-1,13,20-triazahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,14(19),15,17,20-decaene
CID 155785094
12,12,32,32-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.025,33.026,31]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25(33),26,28,30,34,37-heptadecaene
CID 146652535
7,14,24,31,41,48-hexanaphthalen-2-yl-2,17,19,34,36,51-hexazatridecacyclo[34.15.0.02,18.03,16.06,15.08,13.019,35.020,33.023,32.025,30.037,50.040,49.042,47]henpentaconta-1(51),3(16),4,6,8,10,12,14,17,20(33),21,23,25,27,29,31,34,37(50),38,40,42,44,46,48-tetracosaene
CID 59837016
17-methyl-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaene;1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaene-17-carbonitrile;1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaen-17-yl(triphenyl)silane
CID 158778396
3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
CID 21019087

Frequently Asked Questions

What is the IUPAC name of 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene (CID 146652400) is 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene is c1ccc2cc3c(cc2c1)nc1n3c2cccc3c2n1c1nc2c4ccccc4ccc2n31.
What is the InChIKey of 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene?
The InChIKey is WAFTWIXSYMOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N5/c1-2-8-18-15-24-20(14-17(18)7-1)29-27-32(24)23-11-5-10-22-26(23)33(27)28-30-25-19-9-4-3-6-16(19)12-13-21(25)31(22)28/h1-15H.
What are the key properties of 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene?
1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene has a molecular weight of 421.46 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 146652400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).