12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C49H30S — CID 167274889

About 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 167274889) has the molecular formula C49H30S and a molecular weight of 650.85 g/mol. Its IUPAC name is 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 167274889
• Molecular Formula: C49H30S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.21
• IUPAC Name: 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc(-c2c3c(c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c4ccccc24)Cc2cccc4cccc-3c24)cc1
• InChI: InChI=1S/C49H30S/c1-2-11-32(12-3-1)47-40-18-5-4-17-39(40)46(42-29-34-15-8-13-31-14-9-21-41(45(31)34)49(42)47)33-25-23-30(24-26-33)35-27-28-44-48-37(35)19-10-20-38(48)36-16-6-7-22-43(36)50-44/h1-28H,29H2
• InChIKey: QACACGYSVSUSSK-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 167274889) is 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2c3c(c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c4ccccc24)Cc2cccc4cccc-3c24)cc1.

What is the InChIKey of 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is QACACGYSVSUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30S/c1-2-11-32(12-3-1)47-40-18-5-4-17-39(40)46(42-29-34-15-8-13-31-14-9-21-41(45(31)34)49(42)47)33-25-23-30(24-26-33)35-27-28-44-48-37(35)19-10-20-38(48)36-16-6-7-22-43(36)50-44/h1-28H,29H2.

What are the key properties of 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 650.85 g/mol, XLogP of 13.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 167274889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).