11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]

C137H84Br4S4 — CID 159010033

About 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]

11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] (PubChem CID 159010033) has the molecular formula C137H84Br4S4 and a molecular weight of 2178.06 g/mol. Its IUPAC name is 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene].

Molecular Properties

• Compound Name: 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
• PubChem CID: 159010033
• Molecular Formula: C137H84Br4S4
• Molecular Weight: 2178.06 g/mol
• Exact Mass: 2172.22
• IUPAC Name: 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
• SMILES: Brc1ccc2c(c1)-c1ccccc1-c1ccccc1C21c2ccccc2Sc2c1ccc1ccccc21.Brc1ccc2c(c1)-c1ccccc1-c1ccccc1C21c2ccccc2Sc2cc3ccccc3cc21.Brc1ccc2c(c1)C1(c3ccccc3Sc3cc4ccccc4cc31)c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(Br)ccc1-c1ccccc1-2
• InChI: InChI=1S/3C35H21BrS.C32H21BrS/c36-23-18-20-30-28(21-23)26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(30)31-15-7-8-16-33(31)37-34-24-10-2-1-9-22(24)17-19-32(34)35;36-24-17-18-30-28(21-24)26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(30)31-15-7-8-16-33(31)37-34-20-23-10-2-1-9-22(23)19-32(34)35;36-24-17-18-28-26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(31(28)21-24)30-15-7-8-16-33(30)37-34-20-23-10-2-1-9-22(23)19-32(34)35;1-20-14-16-24-22-8-2-3-9-23(22)25-17-15-21(33)19-29(25)32(28(24)18-20)26-10-4-6-12-30(26)34-31-13-7-5-11-27(31)32/h3*1-21H;2-19H,1H3
• InChIKey: JSJFIAITYJHDLV-UHFFFAOYSA-N
• XLogP: 39.54
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2178.06
LogP ≤ 5	39.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?

The IUPAC name of 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] (CID 159010033) is 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene].

What is the SMILES notation for 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?

The canonical SMILES for 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] is Brc1ccc2c(c1)-c1ccccc1-c1ccccc1C21c2ccccc2Sc2c1ccc1ccccc21.Brc1ccc2c(c1)-c1ccccc1-c1ccccc1C21c2ccccc2Sc2cc3ccccc3cc21.Brc1ccc2c(c1)C1(c3ccccc3Sc3cc4ccccc4cc31)c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(Br)ccc1-c1ccccc1-2.

What is the InChIKey of 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?

The InChIKey is JSJFIAITYJHDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C35H21BrS.C32H21BrS/c36-23-18-20-30-28(21-23)26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(30)31-15-7-8-16-33(31)37-34-24-10-2-1-9-22(24)17-19-32(34)35;36-24-17-18-30-28(21-24)26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(30)31-15-7-8-16-33(31)37-34-20-23-10-2-1-9-22(23)19-32(34)35;36-24-17-18-28-26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(31(28)21-24)30-15-7-8-16-33(30)37-34-20-23-10-2-1-9-22(23)19-32(34)35;1-20-14-16-24-22-8-2-3-9-23(22)25-17-15-21(33)19-29(25)32(28(24)18-20)26-10-4-6-12-30(26)34-31-13-7-5-11-27(31)32/h3*1-21H;2-19H,1H3.

What are the key properties of 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?

11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] has a molecular weight of 2178.06 g/mol, XLogP of 39.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] is sourced from PubChem (CID 159010033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).