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

C28H15ClN2 — CID 154967711

IUPAC5-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
SMILESClc1ccc2c3ccc4ccc5c6ccccc6n6c7ccccc7n(c2c1)c3c4c56
InChIInChI=1S/C28H15ClN2/c29-17-11-14-19-21-13-10-16-9-12-20-18-5-1-2-6-22(18)30-23-7-3-4-8-24(23)31(25(19)15-17)28(21)26(16)27(20)30/h1-15H
InChIKeyXJOAILJJJGHMSX-UHFFFAOYSA-N
MW414.90 g/mol
LogP8.05
Rot. Bonds

About 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

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 (PubChem CID 154967711) has the molecular formula C28H15ClN2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID154967711
Molecular FormulaC28H15ClN2
Molecular Weight414.90 g/mol
Exact Mass414.09
IUPAC Name5-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
SMILESClc1ccc2c3ccc4ccc5c6ccccc6n6c7ccccc7n(c2c1)c3c4c56
InChIInChI=1S/C28H15ClN2/c29-17-11-14-19-21-13-10-16-9-12-20-18-5-1-2-6-22(18)30-23-7-3-4-8-24(23)31(25(19)15-17)28(21)26(16)27(20)30/h1-15H
InChIKeyXJOAILJJJGHMSX-UHFFFAOYSA-N
XLogP8.05
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
4,13-dichloro-1-azaheptacyclo[14.10.1.02,7.08,27.010,15.017,26.018,23]heptacosa-2(7),3,5,8(27),9,11,13,15,17(26),18,20,22,24-tridecaene
CID 139573331
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
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
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 166692123
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
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
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
2-chloro-11-methylnaphtho[2,1-a]carbazole
CID 89117391
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
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
11-(6-chloronaphthalen-2-yl)benzo[a]carbazole
CID 167038091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c3ccc4ccc5c6ccccc6n6c7ccccc7n(c2c1)c3c4c56.
What is the InChIKey of 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?
The InChIKey is XJOAILJJJGHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN2/c29-17-11-14-19-21-13-10-16-9-12-20-18-5-1-2-6-22(18)30-23-7-3-4-8-24(23)31(25(19)15-17)28(21)26(16)27(20)30/h1-15H.
What are the key properties of 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?
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 has a molecular weight of 414.90 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154967711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).