10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]

C102H56N6S4 — CID 166700895

About 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]

10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene] (PubChem CID 166700895) has the molecular formula C102H56N6S4 and a molecular weight of 1493.88 g/mol. Its IUPAC name is 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

• Compound Name: 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]
• PubChem CID: 166700895
• Molecular Formula: C102H56N6S4
• Molecular Weight: 1493.88 g/mol
• Exact Mass: 1492.34
• IUPAC Name: 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]
• SMILES: c1ccc2c(c1)Sc1cc3c4ccccc4n(-c4nc(-c5ccc6ccccc6c5)c5sc6cc(-c7ccc8c(c7)c7cc9c(cc7n8-c7nc(-c8cccc%10ccccc8%10)c8sc%10ccccc%10c8n7)C7(c8ccccc8S9)c8ccccc8-c8ccccc87)ccc6c5n4)c3cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C102H56N6S4/c1-2-24-59-50-62(45-44-57(59)22-1)93-97-96(106-99(103-93)107-83-40-17-9-31-68(83)73-53-91-81(55-85(73)107)101(79-38-15-19-42-88(79)109-91)75-34-11-5-27-64(75)65-28-6-12-35-76(65)101)71-48-46-61(52-90(71)112-97)60-47-49-84-72(51-60)74-54-92-82(102(80-39-16-20-43-89(80)110-92)77-36-13-7-29-66(77)67-30-8-14-37-78(67)102)56-86(74)108(84)100-104-94(69-33-21-25-58-23-3-4-26-63(58)69)98-95(105-100)70-32-10-18-41-87(70)111-98/h1-56H
• InChIKey: GMKWQRIHXWQEHM-UHFFFAOYSA-N
• XLogP: 27.16
• TPSA: 61.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1493.88
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]?

The IUPAC name of 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene] (CID 166700895) is 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene].

What is the SMILES notation for 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]?

The canonical SMILES for 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene] is c1ccc2c(c1)Sc1cc3c4ccccc4n(-c4nc(-c5ccc6ccccc6c5)c5sc6cc(-c7ccc8c(c7)c7cc9c(cc7n8-c7nc(-c8cccc%10ccccc8%10)c8sc%10ccccc%10c8n7)C7(c8ccccc8S9)c8ccccc8-c8ccccc87)ccc6c5n4)c3cc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]?

The InChIKey is GMKWQRIHXWQEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H56N6S4/c1-2-24-59-50-62(45-44-57(59)22-1)93-97-96(106-99(103-93)107-83-40-17-9-31-68(83)73-53-91-81(55-85(73)107)101(79-38-15-19-42-88(79)109-91)75-34-11-5-27-64(75)65-28-6-12-35-76(65)101)71-48-46-61(52-90(71)112-97)60-47-49-84-72(51-60)74-54-92-82(102(80-39-16-20-43-89(80)110-92)77-36-13-7-29-66(77)67-30-8-14-37-78(67)102)56-86(74)108(84)100-104-94(69-33-21-25-58-23-3-4-26-63(58)69)98-95(105-100)70-32-10-18-41-87(70)111-98/h1-56H.

What are the key properties of 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]?

10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 1493.88 g/mol, XLogP of 27.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-6-(4-naphthalen-2-yl-2-spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]-10-yl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)spiro[21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 166700895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).