7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

C54H28O4S2 — CID 58004200

About 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 58004200) has the molecular formula C54H28O4S2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• PubChem CID: 58004200
• Molecular Formula: C54H28O4S2
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.14
• IUPAC Name: 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• SMILES: c1ccc(-c2ccc3oc4c(ccc5c6cc(-c7cc8sc(-c9ccc%10oc%11c(ccc%12c%13cc(-c%14ccccc%14)ccc%13oc%12%11)c%10c9)cc8s7)ccc6oc54)c3c2)cc1
• InChI: InChI=1S/C54H28O4S2/c1-3-7-29(8-4-1)31-11-19-43-39(23-31)35-15-17-37-41-25-33(13-21-45(41)57-53(37)51(35)55-43)47-27-49-50(59-47)28-48(60-49)34-14-22-46-42(26-34)38-18-16-36-40-24-32(30-9-5-2-6-10-30)12-20-44(40)56-52(36)54(38)58-46/h1-28H
• InChIKey: CJYJWMCNZSDDJA-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 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The IUPAC name of 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (CID 58004200) is 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is c1ccc(-c2ccc3oc4c(ccc5c6cc(-c7cc8sc(-c9ccc%10oc%11c(ccc%12c%13cc(-c%14ccccc%14)ccc%13oc%12%11)c%10c9)cc8s7)ccc6oc54)c3c2)cc1.

What is the InChIKey of 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

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

What are the key properties of 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-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 7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 58004200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).