4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene

C41H28S — CID 121287755

About 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene

4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene (PubChem CID 121287755) has the molecular formula C41H28S and a molecular weight of 552.74 g/mol. Its IUPAC name is 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene
• PubChem CID: 121287755
• Molecular Formula: C41H28S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c1cc(-c1cccc(-c3cccc4c3sc3ccccc34)c1)c1ccccc21
• InChI: InChI=1S/C41H28S/c1-41(2)36-23-26-12-4-3-11-25(26)22-35(36)39-32-17-6-5-15-30(32)34(24-37(39)41)28-14-9-13-27(21-28)29-18-10-19-33-31-16-7-8-20-38(31)42-40(29)33/h3-24H,1-2H3
• InChIKey: IJFOHNYPQWHVHD-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The IUPAC name of 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene (CID 121287755) is 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene.

What is the SMILES notation for 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The canonical SMILES for 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene is CC1(C)c2cc3ccccc3cc2-c2c1cc(-c1cccc(-c3cccc4c3sc3ccccc34)c1)c1ccccc21.

What is the InChIKey of 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The InChIKey is IJFOHNYPQWHVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28S/c1-41(2)36-23-26-12-4-3-11-25(26)22-35(36)39-32-17-6-5-15-30(32)34(24-37(39)41)28-14-9-13-27(21-28)29-18-10-19-33-31-16-7-8-20-38(31)42-40(29)33/h3-24H,1-2H3.

What are the key properties of 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene has a molecular weight of 552.74 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 121287755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).