6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene

C81H56S3 — CID 126608487

About 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene

6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene (PubChem CID 126608487) has the molecular formula C81H56S3 and a molecular weight of 1125.54 g/mol. Its IUPAC name is 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene.

Molecular Properties

• Compound Name: 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene
• PubChem CID: 126608487
• Molecular Formula: C81H56S3
• Molecular Weight: 1125.54 g/mol
• Exact Mass: 1124.35
• IUPAC Name: 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene
• SMILES: CC1(C)c2ccc(-c3cccc4c3sc3ccccc34)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4cccc5c4sc4ccc(-c6ccccc6)cc45)cc2-3)C(C)(C)c2ccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)cc2-1
• InChI: InChI=1S/C81H56S3/c1-79(2)64-35-30-49(52-23-15-26-56-55-22-13-14-29-67(55)82-76(52)56)42-61(64)70-73(79)71-63-44-51(54-25-17-28-58-60-41-48(46-20-11-8-12-21-46)34-39-69(60)84-78(54)58)32-37-66(63)81(5,6)75(71)72-62-43-50(31-36-65(62)80(3,4)74(70)72)53-24-16-27-57-59-40-47(45-18-9-7-10-19-45)33-38-68(59)83-77(53)57/h7-44H,1-6H3
• InChIKey: BQCJDTDMAICGBU-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.54
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene?

The IUPAC name of 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene (CID 126608487) is 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene.

What is the SMILES notation for 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene?

The canonical SMILES for 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene is CC1(C)c2ccc(-c3cccc4c3sc3ccccc34)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4cccc5c4sc4ccc(-c6ccccc6)cc45)cc2-3)C(C)(C)c2ccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)cc2-1.

What is the InChIKey of 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene?

The InChIKey is BQCJDTDMAICGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H56S3/c1-79(2)64-35-30-49(52-23-15-26-56-55-22-13-14-29-67(55)82-76(52)56)42-61(64)70-73(79)71-63-44-51(54-25-17-28-58-60-41-48(46-20-11-8-12-21-46)34-39-69(60)84-78(54)58)32-37-66(63)81(5,6)75(71)72-62-43-50(31-36-65(62)80(3,4)74(70)72)53-24-16-27-57-59-40-47(45-18-9-7-10-19-45)33-38-68(59)83-77(53)57/h7-44H,1-6H3.

What are the key properties of 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene?

6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene has a molecular weight of 1125.54 g/mol, XLogP of 24.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene is sourced from PubChem (CID 126608487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).