5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]

C168H101Br5S3 — CID 159204847

About 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]

5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] (PubChem CID 159204847) has the molecular formula C168H101Br5S3 and a molecular weight of 2615.38 g/mol. Its IUPAC name is 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene].

Molecular Properties

• Compound Name: 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
• PubChem CID: 159204847
• Molecular Formula: C168H101Br5S3
• Molecular Weight: 2615.38 g/mol
• Exact Mass: 2608.30
• IUPAC Name: 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
• SMILES: Brc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2c1ccc1c2-c2ccccc2C1.Brc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2cc3sc4ccccc4c3cc21.Brc1ccc2c(c1)C=Cc1ccccc1C21c2ccccc2-c2c1ccc1c2-c2ccccc2C1.Brc1ccc2c(c1)C=Cc1ccccc1C21c2ccccc2-c2cc3sc4ccccc4c3cc21.Cc1ccc2c(c1)C1(c3cc(Br)ccc3C=C2)c2ccccc2-c2c1ccc1sc3ccccc3c21
• InChI: InChI=1S/C34H21BrS.2C34H21Br.2C33H19BrS/c1-20-10-11-21-12-13-22-14-15-23(35)19-29(22)34(28(21)18-20)26-8-4-2-6-24(26)32-27(34)16-17-31-33(32)25-7-3-5-9-30(25)36-31;35-25-17-15-22-14-13-21-7-2-5-11-28(21)34(31(22)20-25)29-12-6-4-10-27(29)33-30(34)18-16-24-19-23-8-1-3-9-26(23)32(24)33;35-25-16-18-29-23(20-25)14-13-21-7-2-5-11-28(21)34(29)30-12-6-4-10-27(30)33-31(34)17-15-24-19-22-8-1-3-9-26(22)32(24)33;34-22-15-16-28-21(17-22)14-13-20-7-1-4-10-27(20)33(28)29-11-5-2-8-23(29)25-19-32-26(18-30(25)33)24-9-3-6-12-31(24)35-32;34-22-16-15-21-14-13-20-7-1-4-10-27(20)33(29(21)17-22)28-11-5-2-8-23(28)25-19-32-26(18-30(25)33)24-9-3-6-12-31(24)35-32/h2-19H,1H3;2*1-18,20H,19H2;2*1-19H
• InChIKey: KPTBRUQKFPMCJK-UHFFFAOYSA-N
• XLogP: 47.03
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2615.38
LogP ≤ 5	47.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?

The IUPAC name of 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] (CID 159204847) is 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene].

What is the SMILES notation for 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?

The canonical SMILES for 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] is Brc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2c1ccc1c2-c2ccccc2C1.Brc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2cc3sc4ccccc4c3cc21.Brc1ccc2c(c1)C=Cc1ccccc1C21c2ccccc2-c2c1ccc1c2-c2ccccc2C1.Brc1ccc2c(c1)C=Cc1ccccc1C21c2ccccc2-c2cc3sc4ccccc4c3cc21.Cc1ccc2c(c1)C1(c3cc(Br)ccc3C=C2)c2ccccc2-c2c1ccc1sc3ccccc3c21.

What is the InChIKey of 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?

The InChIKey is KPTBRUQKFPMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrS.2C34H21Br.2C33H19BrS/c1-20-10-11-21-12-13-22-14-15-23(35)19-29(22)34(28(21)18-20)26-8-4-2-6-24(26)32-27(34)16-17-31-33(32)25-7-3-5-9-30(25)36-31;35-25-17-15-22-14-13-21-7-2-5-11-28(21)34(31(22)20-25)29-12-6-4-10-27(29)33-30(34)18-16-24-19-23-8-1-3-9-26(23)32(24)33;35-25-16-18-29-23(20-25)14-13-21-7-2-5-11-28(21)34(29)30-12-6-4-10-27(30)33-31(34)17-15-24-19-22-8-1-3-9-26(22)32(24)33;34-22-15-16-28-21(17-22)14-13-20-7-1-4-10-27(20)33(28)29-11-5-2-8-23(29)25-19-32-26(18-30(25)33)24-9-3-6-12-31(24)35-32;34-22-16-15-21-14-13-20-7-1-4-10-27(20)33(29(21)17-22)28-11-5-2-8-23(28)25-19-32-26(18-30(25)33)24-9-3-6-12-31(24)35-32/h2-19H,1H3;2*1-18,20H,19H2;2*1-19H.

What are the key properties of 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?

5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] has a molecular weight of 2615.38 g/mol, XLogP of 47.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] is sourced from PubChem (CID 159204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).