1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene

C34H19N3 — CID 154967679

IUPAC1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
SMILESc1ccc2c(c1)[nH]c1cc3c4ccc5ccc6c7ccccc7n7c8ccccc8n(c3cc12)c4c5c67
InChIInChI=1S/C34H19N3/c1-3-9-26-20(7-1)24-18-31-25(17-27(24)35-26)23-16-14-19-13-15-22-21-8-2-4-10-28(21)36-29-11-5-6-12-30(29)37(31)34(23)32(19)33(22)36/h1-18,35H
InChIKeyKFTDPQYYNAFYOU-UHFFFAOYSA-N
MW469.55 g/mol
LogP9.03
Rot. Bonds

About 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene

1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene (PubChem CID 154967679) has the molecular formula C34H19N3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene.

Molecular Properties

Compound Name1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
PubChem CID154967679
Molecular FormulaC34H19N3
Molecular Weight469.55 g/mol
Exact Mass469.16
IUPAC Name1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
SMILESc1ccc2c(c1)[nH]c1cc3c4ccc5ccc6c7ccccc7n7c8ccccc8n(c3cc12)c4c5c67
InChIInChI=1S/C34H19N3/c1-3-9-26-20(7-1)24-18-31-25(17-27(24)35-26)23-16-14-19-13-15-22-21-8-2-4-10-28(21)36-29-11-5-6-12-30(29)37(31)34(23)32(19)33(22)36/h1-18,35H
InChIKeyKFTDPQYYNAFYOU-UHFFFAOYSA-N
XLogP9.03
TPSA24.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene with MolForge

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Related Compounds

1,5,28-triazaundecacyclo[19.17.3.02,14.04,12.06,11.015,39.018,40.022,27.028,41.029,38.031,36]hentetraconta-2(14),3,6,8,10,12,15(39),16,18(40),19,21(41),22,24,26,29,31,33,35,37-nonadecaene
CID 154967815
5-chloro-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2(7),3,5,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 154967711
15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
CID 166921790
11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene
CID 163653944
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
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
8,10,13,15-tetrazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 163440225
17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaene
CID 164721462
11-(9,9'-spirobi[fluorene]-3-yl)-1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2(14),3,5,7,9,12,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
CID 154967818
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
9H-carbazole;9-methylcarbazole
CID 142567226
11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
CID 102495063

Frequently Asked Questions

What is the IUPAC name of 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene?
The IUPAC name of 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene (CID 154967679) is 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene.
What is the SMILES notation for 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene?
The canonical SMILES for 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene is c1ccc2c(c1)[nH]c1cc3c4ccc5ccc6c7ccccc7n7c8ccccc8n(c3cc12)c4c5c67.
What is the InChIKey of 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene?
The InChIKey is KFTDPQYYNAFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3/c1-3-9-26-20(7-1)24-18-31-25(17-27(24)35-26)23-16-14-19-13-15-22-21-8-2-4-10-28(21)36-29-11-5-6-12-30(29)37(31)34(23)32(19)33(22)36/h1-18,35H.
What are the key properties of 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene?
1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene has a molecular weight of 469.55 g/mol, XLogP of 9.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene is sourced from PubChem (CID 154967679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).