10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C40H26S — CID 170026283

About 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170026283) has the molecular formula C40H26S and a molecular weight of 538.72 g/mol. Its IUPAC name is 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 170026283
• Molecular Formula: C40H26S
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.18
• IUPAC Name: 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: CC1(c2ccccc2)c2cc(-c3ccc4cccc5c4c3Sc3ccccc3-5)ccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C40H26S/c1-40(29-13-3-2-4-14-29)35-24-28(19-21-31(35)34-22-26-10-5-6-11-27(26)23-36(34)40)30-20-18-25-12-9-16-33-32-15-7-8-17-37(32)41-39(30)38(25)33/h2-24H,1H3
• InChIKey: VYXGIBFFMSJEIK-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170026283) is 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CC1(c2ccccc2)c2cc(-c3ccc4cccc5c4c3Sc3ccccc3-5)ccc2-c2cc3ccccc3cc21.

What is the InChIKey of 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is VYXGIBFFMSJEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S/c1-40(29-13-3-2-4-14-29)35-24-28(19-21-31(35)34-22-26-10-5-6-11-27(26)23-36(34)40)30-20-18-25-12-9-16-33-32-15-7-8-17-37(32)41-39(30)38(25)33/h2-24H,1H3.

What are the key properties of 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 538.72 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170026283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).