10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]

C113H68N6O2S — CID 152978494

About 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]

10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene] (PubChem CID 152978494) has the molecular formula C113H68N6O2S and a molecular weight of 1573.89 g/mol. Its IUPAC name is 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

• Compound Name: 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]
• PubChem CID: 152978494
• Molecular Formula: C113H68N6O2S
• Molecular Weight: 1573.89 g/mol
• Exact Mass: 1572.51
• IUPAC Name: 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccc(-n9c%10ccccc%10c%10cc%11c(cc%109)C9(c%10ccccc%10O%11)c%10ccccc%10-c%10ccccc%109)c9ccccc89)n7)c6)c6c(cc54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)nc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C113H68N6O2S/c1-111(2)82-43-16-8-34-70(82)75-56-55-68(60-89(75)111)105-108-106(80-42-15-27-54-102(80)122-108)117-110(116-105)119-95-51-24-14-41-79(95)104-98(119)63-91-107(121-100-53-26-22-49-88(100)113(91)85-46-19-11-37-73(85)74-38-12-20-47-86(74)113)103(104)67-32-28-31-66(59-67)93-64-92(65-29-4-3-5-30-65)114-109(115-93)78-57-58-96(76-39-7-6-33-69(76)78)118-94-50-23-13-40-77(94)81-61-101-90(62-97(81)118)112(87-48-21-25-52-99(87)120-101)83-44-17-9-35-71(83)72-36-10-18-45-84(72)112/h3-64H,1-2H3
• InChIKey: UTXDLKKSIALGLY-UHFFFAOYSA-N
• XLogP: 28.56
• TPSA: 79.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1573.89
LogP ≤ 5	28.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]?

The IUPAC name of 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene] (CID 152978494) is 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene].

What is the SMILES notation for 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]?

The canonical SMILES for 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene] is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccc(-n9c%10ccccc%10c%10cc%11c(cc%109)C9(c%10ccccc%10O%11)c%10ccccc%10-c%10ccccc%109)c9ccccc89)n7)c6)c6c(cc54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)nc4c3sc3ccccc34)cc21.

What is the InChIKey of 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]?

The InChIKey is UTXDLKKSIALGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H68N6O2S/c1-111(2)82-43-16-8-34-70(82)75-56-55-68(60-89(75)111)105-108-106(80-42-15-27-54-102(80)122-108)117-110(116-105)119-95-51-24-14-41-79(95)104-98(119)63-91-107(121-100-53-26-22-49-88(100)113(91)85-46-19-11-37-73(85)74-38-12-20-47-86(74)113)103(104)67-32-28-31-66(59-67)93-64-92(65-29-4-3-5-30-65)114-109(115-93)78-57-58-96(76-39-7-6-33-69(76)78)118-94-50-23-13-40-77(94)81-61-101-90(62-97(81)118)112(87-48-21-25-52-99(87)120-101)83-44-17-9-35-71(83)72-36-10-18-45-84(72)112/h3-64H,1-2H3.

What are the key properties of 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene]?

10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 1573.89 g/mol, XLogP of 28.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-[3-[6-phenyl-2-(4-spiro[21-oxa-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-ylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 152978494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).