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

C26H13Cl2N — CID 139573331

IUPAC4,13-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
SMILESClc1ccc2cc3c4ccc(Cl)cc4n4c5ccc6ccccc6c5c(c2c1)c34
InChIInChI=1S/C26H13Cl2N/c27-16-7-5-15-11-21-19-9-8-17(28)13-23(19)29-22-10-6-14-3-1-2-4-18(14)24(22)25(26(21)29)20(15)12-16/h1-13H
InChIKeyZHTPRPBVHAGOCI-UHFFFAOYSA-N
MW410.30 g/mol
LogP8.45
Rot. Bonds

About 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

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 (PubChem CID 139573331) has the molecular formula C26H13Cl2N and a molecular weight of 410.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,13-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
PubChem CID139573331
Molecular FormulaC26H13Cl2N
Molecular Weight410.30 g/mol
Exact Mass409.04
IUPAC Name4,13-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
SMILESClc1ccc2cc3c4ccc(Cl)cc4n4c5ccc6ccccc6c5c(c2c1)c34
InChIInChI=1S/C26H13Cl2N/c27-16-7-5-15-11-21-19-9-8-17(28)13-23(19)29-22-10-6-14-3-1-2-4-18(14)24(22)25(26(21)29)20(15)12-16/h1-13H
InChIKeyZHTPRPBVHAGOCI-UHFFFAOYSA-N
XLogP8.45
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
28-methyl-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene
CID 138752081
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543
27-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,27-diazaoctacyclo[18.13.1.02,11.05,10.012,34.013,18.021,26.028,33]tetratriaconta-2(11),3,5,7,9,12(34),13,15,17,19,21,23,25,28,30,32-hexadecaene
CID 145314234
6,32-dioxa-1-azadecacyclo[21.13.1.02,14.05,13.07,12.015,37.016,21.024,36.025,33.026,31]heptatriaconta-2(14),3,5(13),7,9,11,15(37),16,18,20,22,24(36),25(33),26,28,30,34-heptadecaene
CID 146376238
2-chlorobenzo[a]anthracene
CID 23367240
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
12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene
CID 162480187
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
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
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
N,N-diphenyl-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.023,28.031,39.033,38.015,40]tetraconta-1(39),2(19),3(16),4,6,8(40),9(14),10,12,17,21,23,25,27,29,31,33,35,37-nonadecaen-13-amine
CID 169057199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2cc3c4ccc(Cl)cc4n4c5ccc6ccccc6c5c(c2c1)c34.
What is the InChIKey of 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?
The InChIKey is ZHTPRPBVHAGOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Cl2N/c27-16-7-5-15-11-21-19-9-8-17(28)13-23(19)29-22-10-6-14-3-1-2-4-18(14)24(22)25(26(21)29)20(15)12-16/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 410.30 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139573331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).