2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane

C90H64O4S4 — CID 166827719

About 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane

2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane (PubChem CID 166827719) has the molecular formula C90H64O4S4 and a molecular weight of 1337.77 g/mol. Its IUPAC name is 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane.

Molecular Properties

• Compound Name: 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane
• PubChem CID: 166827719
• Molecular Formula: C90H64O4S4
• Molecular Weight: 1337.77 g/mol
• Exact Mass: 1336.37
• IUPAC Name: 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane
• SMILES: c1ccc2c(c1)-c1cc3ccccc3cc1C2(c1ccc2cc(OCC3SC3C3CC(Oc4ccc5cc(C6(c7ccc8cc(OCC9CS9)ccc8c7)c7cc8ccccc8cc7-c7cc8ccccc8cc76)ccc5c4)S3)ccc2c1)c1ccc2cc(OC3CCS3)ccc2c1
• InChI: InChI=1S/C90H64O4S4/c1-4-12-56-46-81-77(43-53(56)9-1)76-15-7-8-16-80(76)89(81,68-26-19-65-41-73(31-23-61(65)36-68)93-86-33-34-95-86)67-25-17-64-40-72(30-22-59(64)35-67)92-51-85-88(98-85)84-49-87(97-84)94-74-32-24-62-38-70(28-20-66(62)42-74)90(69-27-18-63-39-71(29-21-60(63)37-69)91-50-75-52-96-75)82-47-57-13-5-2-10-54(57)44-78(82)79-45-55-11-3-6-14-58(55)48-83(79)90/h1-32,35-48,75,84-88H,33-34,49-52H2
• InChIKey: XTJIQABFDKNEHT-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 36.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1337.77
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane?

The IUPAC name of 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane (CID 166827719) is 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane.

What is the SMILES notation for 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane?

The canonical SMILES for 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane is c1ccc2c(c1)-c1cc3ccccc3cc1C2(c1ccc2cc(OCC3SC3C3CC(Oc4ccc5cc(C6(c7ccc8cc(OCC9CS9)ccc8c7)c7cc8ccccc8cc7-c7cc8ccccc8cc76)ccc5c4)S3)ccc2c1)c1ccc2cc(OC3CCS3)ccc2c1.

What is the InChIKey of 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane?

The InChIKey is XTJIQABFDKNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64O4S4/c1-4-12-56-46-81-77(43-53(56)9-1)76-15-7-8-16-80(76)89(81,68-26-19-65-41-73(31-23-61(65)36-68)93-86-33-34-95-86)67-25-17-64-40-72(30-22-59(64)35-67)92-51-85-88(98-85)84-49-87(97-84)94-74-32-24-62-38-70(28-20-66(62)42-74)90(69-27-18-63-39-71(29-21-60(63)37-69)91-50-75-52-96-75)82-47-57-13-5-2-10-54(57)44-78(82)79-45-55-11-3-6-14-58(55)48-83(79)90/h1-32,35-48,75,84-88H,33-34,49-52H2.

What are the key properties of 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane?

2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane has a molecular weight of 1337.77 g/mol, XLogP of 22.59, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[11-[6-(thietan-2-yloxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiiran-2-yl]-4-[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxythietane is sourced from PubChem (CID 166827719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).