spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]

C37H20S2 — CID 122522373

IUPACspiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cccc3sc4cccc(c4c23)-c2cccc3sc4cccc1c4c23
InChIInChI=1S/C37H20S2/c1-3-13-25-21(9-1)22-10-2-4-14-26(22)37(25)27-15-7-19-31-35(27)33-23(11-5-17-29(33)38-31)24-12-6-18-30-34(24)36-28(37)16-8-20-32(36)39-30/h1-20H
InChIKeyWVJOWKWISKXWGA-UHFFFAOYSA-N
MW528.70 g/mol
LogP10.77
Rot. Bonds

About spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]

spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] (PubChem CID 122522373) has the molecular formula C37H20S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene].

Molecular Properties

Compound Namespiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
PubChem CID122522373
Molecular FormulaC37H20S2
Molecular Weight528.70 g/mol
Exact Mass528.10
IUPAC Namespiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cccc3sc4cccc(c4c23)-c2cccc3sc4cccc1c4c23
InChIInChI=1S/C37H20S2/c1-3-13-25-21(9-1)22-10-2-4-14-26(22)37(25)27-15-7-19-31-35(27)33-23(11-5-17-29(33)38-31)24-12-6-18-30-34(24)36-28(37)16-8-20-32(36)39-30/h1-20H
InChIKeyWVJOWKWISKXWGA-UHFFFAOYSA-N
XLogP10.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] with MolForge

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Related Compounds

9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 155460632
6-[10-(9,9'-spirobi[fluorene]-3-yl)anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712147
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
4-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yldibenzothiophene
CID 87946143
N-(4-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 146333073
2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 118507970
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yldibenzothiophene
CID 126712871
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308789
N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
24-(9,9'-spirobi[fluorene]-3-yl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574831

Frequently Asked Questions

What is the IUPAC name of spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]?
The IUPAC name of spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] (CID 122522373) is spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene].
What is the SMILES notation for spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]?
The canonical SMILES for spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2cccc3sc4cccc(c4c23)-c2cccc3sc4cccc1c4c23.
What is the InChIKey of spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]?
The InChIKey is WVJOWKWISKXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20S2/c1-3-13-25-21(9-1)22-10-2-4-14-26(22)37(25)27-15-7-19-31-35(27)33-23(11-5-17-29(33)38-31)24-12-6-18-30-34(24)36-28(37)16-8-20-32(36)39-30/h1-20H.
What are the key properties of spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]?
spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] has a molecular weight of 528.70 g/mol, XLogP of 10.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene] is sourced from PubChem (CID 122522373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).