3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene

C16H7Br2NS — CID 163298409

IUPAC3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
SMILESBrc1sc(Br)c2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C16H7Br2NS/c17-15-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)14(12)16(18)20-15/h1-7H
InChIKeySBTVCYMINJCVHY-UHFFFAOYSA-N
MW405.11 g/mol
LogP6.42
Rot. Bonds

About 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene

3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene (PubChem CID 163298409) has the molecular formula C16H7Br2NS and a molecular weight of 405.11 g/mol. Its IUPAC name is 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene.

Molecular Properties

Compound Name3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
PubChem CID163298409
Molecular FormulaC16H7Br2NS
Molecular Weight405.11 g/mol
Exact Mass402.87
IUPAC Name3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
SMILESBrc1sc(Br)c2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C16H7Br2NS/c17-15-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)14(12)16(18)20-15/h1-7H
InChIKeySBTVCYMINJCVHY-UHFFFAOYSA-N
XLogP6.42
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.11
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene with MolForge

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Related Compounds

19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
CID 163862004
3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene;methane
CID 163626425
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
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298313
4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351
15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 164839418
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
9-phenyl-11,16-diazaoctacyclo[14.10.1.14,8.02,15.03,12.017,22.023,27.011,28]octacosa-1(26),2(15),3(12),4,6,8(28),9,13,17,19,21,23(27),24-tridecaene
CID 177285992

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The IUPAC name of 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene (CID 163298409) is 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene.
What is the SMILES notation for 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The canonical SMILES for 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene is Brc1sc(Br)c2c1c1cccc3c4ccccc4n2c31.
What is the InChIKey of 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The InChIKey is SBTVCYMINJCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2NS/c17-15-12-10-6-3-5-9-8-4-1-2-7-11(8)19(13(9)10)14(12)16(18)20-15/h1-7H.
What are the key properties of 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene has a molecular weight of 405.11 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 163298409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).