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

C107H62N6OS3 — CID 163680391

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

4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163680391) has the molecular formula C107H62N6OS3 and a molecular weight of 1543.91 g/mol. Its IUPAC name is 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 163680391
• Molecular Formula: C107H62N6OS3
• Molecular Weight: 1543.91 g/mol
• Exact Mass: 1542.41
• IUPAC Name: 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4Sc4cc5c(cc43)c3ccccc3n5-c3nc(-c4cccc5ccccc45)c4sc5ccccc5c4n3)cc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c(cc54)Sc4ccccc4C64c5ccccc5-c5ccccc54)nc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C107H62N6OS3/c1-105(2)76-52-50-60(53-73(76)66-51-49-61(54-83(66)105)97-101-98(71-33-10-19-45-90(71)114-101)109-103(108-97)112-86-43-17-8-30-67(86)74-55-84-94(57-88(74)112)115-92-47-21-15-40-80(92)106(84)77-37-12-5-28-64(77)65-29-6-13-38-78(65)106)63-35-24-42-82-96(63)70-32-7-14-39-79(70)107(82)81-41-16-22-48-93(81)116-95-58-89-75(56-85(95)107)68-31-9-18-44-87(68)113(89)104-110-99(69-36-23-26-59-25-3-4-27-62(59)69)102-100(111-104)72-34-11-20-46-91(72)117-102/h3-58H,1-2H3
• InChIKey: JKIFPYAVWKQYIJ-UHFFFAOYSA-N
• XLogP: 27.84
• TPSA: 74.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1543.91
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine (CID 163680391) is 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4Sc4cc5c(cc43)c3ccccc3n5-c3nc(-c4cccc5ccccc45)c4sc5ccccc5c4n3)cc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c(cc54)Sc4ccccc4C64c5ccccc5-c5ccccc54)nc4c3oc3ccccc34)cc21.

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

The InChIKey is JKIFPYAVWKQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H62N6OS3/c1-105(2)76-52-50-60(53-73(76)66-51-49-61(54-83(66)105)97-101-98(71-33-10-19-45-90(71)114-101)109-103(108-97)112-86-43-17-8-30-67(86)74-55-84-94(57-88(74)112)115-92-47-21-15-40-80(92)106(84)77-37-12-5-28-64(77)65-29-6-13-38-78(65)106)63-35-24-42-82-96(63)70-32-7-14-39-79(70)107(82)81-41-16-22-48-93(81)116-95-58-89-75(56-85(95)107)68-31-9-18-44-87(68)113(89)104-110-99(69-36-23-26-59-25-3-4-27-62(59)69)102-100(111-104)72-34-11-20-46-91(72)117-102/h3-58H,1-2H3.

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

4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1543.91 g/mol, XLogP of 27.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163680391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).