8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]

C59H36Br2O5S2 — CID 171538151

IUPAC8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]
SMILESCOc1ccc(C2(c3ccc(OSOc4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccc5c(OS)cccc5c4O6)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C59H36Br2O5S2/c1-62-38-22-16-34(17-23-38)58(52-32-36(60)20-26-42(52)43-27-21-37(61)33-53(43)58)35-18-24-39(25-19-35)65-68-66-55-15-7-11-47-45(55)29-31-51-57(47)63-56-46-10-6-14-54(64-67)44(46)28-30-50(56)59(51)48-12-4-2-8-40(48)41-9-3-5-13-49(41)59/h2-33,67H,1H3
InChIKeyRHECASTWEJMXKQ-UHFFFAOYSA-N
MW1048.87 g/mol
LogP16.60
Rot. Bonds8

About 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]

8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] (PubChem CID 171538151) has the molecular formula C59H36Br2O5S2 and a molecular weight of 1048.87 g/mol. Its IUPAC name is 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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].

Molecular Properties

Compound Name8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]
PubChem CID171538151
Molecular FormulaC59H36Br2O5S2
Molecular Weight1048.87 g/mol
Exact Mass1046.04
IUPAC Name8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]
SMILESCOc1ccc(C2(c3ccc(OSOc4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccc5c(OS)cccc5c4O6)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C59H36Br2O5S2/c1-62-38-22-16-34(17-23-38)58(52-32-36(60)20-26-42(52)43-27-21-37(61)33-53(43)58)35-18-24-39(25-19-35)65-68-66-55-15-7-11-47-45(55)29-31-51-57(47)63-56-46-10-6-14-54(64-67)44(46)28-30-50(56)59(51)48-12-4-2-8-40(48)41-9-3-5-13-49(41)59/h2-33,67H,1H3
InChIKeyRHECASTWEJMXKQ-UHFFFAOYSA-N
XLogP16.60
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.87
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] with MolForge

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Related Compounds

20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 122413356
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
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
2'-bromo-7'-(4-methoxy-2-phenylphenyl)-9,9'-spirobi[fluorene]
CID 121482268
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
9,9-bis(6-methoxynaphthalen-2-yl)fluorene;9,9-bis(4-methoxyphenyl)fluorene;3',6'-dimethoxyspiro[fluorene-9,9'-xanthene]
CID 158360359
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
9-bromo-5-methoxy-7,7-bis(4-methylphenyl)benzo[c]fluorene
CID 154966229
9,9-bis(4-methoxyphenyl)fluorene-2-carbaldehyde
CID 174747759
2'-bromo-7'-naphthalen-1-yl-9,9'-spirobi[fluorene]
CID 130452820
7,19-diphenoxyspiro[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]
CID 170090632

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]?
The IUPAC name of 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] (CID 171538151) is 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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].
What is the SMILES notation for 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]?
The canonical SMILES for 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] is COc1ccc(C2(c3ccc(OSOc4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccc5c(OS)cccc5c4O6)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]?
The InChIKey is RHECASTWEJMXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36Br2O5S2/c1-62-38-22-16-34(17-23-38)58(52-32-36(60)20-26-42(52)43-27-21-37(61)33-53(43)58)35-18-24-39(25-19-35)65-68-66-55-15-7-11-47-45(55)29-31-51-57(47)63-56-46-10-6-14-54(64-67)44(46)28-30-50(56)59(51)48-12-4-2-8-40(48)41-9-3-5-13-49(41)59/h2-33,67H,1H3.
What are the key properties of 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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]?
8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] has a molecular weight of 1048.87 g/mol, XLogP of 16.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2,7-dibromo-9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]sulfanyloxy-18-sulfanyloxyspiro[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] is sourced from PubChem (CID 171538151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).