4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane

C64H51NO5S2 — CID 171538282

About 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane

4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane (PubChem CID 171538282) has the molecular formula C64H51NO5S2 and a molecular weight of 978.25 g/mol. Its IUPAC name is 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane.

Molecular Properties

• Compound Name: 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane
• PubChem CID: 171538282
• Molecular Formula: C64H51NO5S2
• Molecular Weight: 978.25 g/mol
• Exact Mass: 977.32
• IUPAC Name: 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane
• SMILES: CCC.CNC(C)SOc1ccc2c3c(ccc2c1)C1(c2ccccc2-c2ccccc21)c1ccc2cc(OSOc4ccc(C5(c6ccc(O)cc6)c6ccccc6-c6ccccc65)cc4)ccc2c1O3
• InChI: InChI=1S/C61H43NO5S2.C3H8/c1-37(62-2)68-65-44-29-31-46-38(35-44)19-33-56-58(46)64-59-47-32-30-45(36-39(47)20-34-57(59)61(56)54-17-9-5-13-50(54)51-14-6-10-18-55(51)61)67-69-66-43-27-23-41(24-28-43)60(40-21-25-42(63)26-22-40)52-15-7-3-11-48(52)49-12-4-8-16-53(49)60;1-3-2/h3-37,62-63H,1-2H3;3H2,1-2H3
• InChIKey: YGHGRAGTMPYJLC-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.25
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane?

The IUPAC name of 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane (CID 171538282) is 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane.

What is the SMILES notation for 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane?

The canonical SMILES for 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane is CCC.CNC(C)SOc1ccc2c3c(ccc2c1)C1(c2ccccc2-c2ccccc21)c1ccc2cc(OSOc4ccc(C5(c6ccc(O)cc6)c6ccccc6-c6ccccc65)cc4)ccc2c1O3.

What is the InChIKey of 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane?

The InChIKey is YGHGRAGTMPYJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43NO5S2.C3H8/c1-37(62-2)68-65-44-29-31-46-38(35-44)19-33-56-58(46)64-59-47-32-30-45(36-39(47)20-34-57(59)61(56)54-17-9-5-13-50(54)51-14-6-10-18-55(51)61)67-69-66-43-27-23-41(24-28-43)60(40-21-25-42(63)26-22-40)52-15-7-3-11-48(52)49-12-4-8-16-53(49)60;1-3-2/h3-37,62-63H,1-2H3;3H2,1-2H3.

What are the key properties of 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane?

4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane has a molecular weight of 978.25 g/mol, XLogP of 16.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[19-[1-(methylamino)ethylsulfanyloxy]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-7-yl]oxysulfanyloxyphenyl]fluoren-9-yl]phenol;propane is sourced from PubChem (CID 171538282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).