6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

C54H28O4S2 — CID 58004214

About 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (PubChem CID 58004214) has the molecular formula C54H28O4S2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
• PubChem CID: 58004214
• Molecular Formula: C54H28O4S2
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.14
• IUPAC Name: 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cc8sc(-c9ccc%10oc%11cc%12oc%13ccc(-c%14ccccc%14)cc%13c%12cc%11c%10c9)cc8s7)cc6c5cc4c3c2)cc1
• InChI: InChI=1S/C54H28O4S2/c1-3-7-29(8-4-1)31-11-15-43-35(19-31)39-23-41-37-21-33(13-17-45(37)57-49(41)25-47(39)55-43)51-27-53-54(59-51)28-52(60-53)34-14-18-46-38(22-34)42-24-40-36-20-32(30-9-5-2-6-10-30)12-16-44(36)56-48(40)26-50(42)58-46/h1-28H
• InChIKey: MSJRVPPNCAIOKO-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 52.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The IUPAC name of 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (CID 58004214) is 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cc8sc(-c9ccc%10oc%11cc%12oc%13ccc(-c%14ccccc%14)cc%13c%12cc%11c%10c9)cc8s7)cc6c5cc4c3c2)cc1.

What is the InChIKey of 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The InChIKey is MSJRVPPNCAIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28O4S2/c1-3-7-29(8-4-1)31-11-15-43-35(19-31)39-23-41-37-21-33(13-17-45(37)57-49(41)25-47(39)55-43)51-27-53-54(59-51)28-52(60-53)34-14-18-46-38(22-34)42-24-40-36-20-32(30-9-5-2-6-10-30)12-16-44(36)56-48(40)26-50(42)58-46/h1-28H.

What are the key properties of 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene has a molecular weight of 804.95 g/mol, XLogP of 17.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-18-[5-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)thieno[3,2-b]thiophen-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 58004214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).