12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]

C37H18Br2S2 — CID 129194034

IUPAC12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
SMILESBrc1cc2c(c3sc4ccccc4c13)-c1c(cc(Br)c3c1sc1ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C37H18Br2S2/c38-27-17-25-33(35-31(27)21-11-3-7-15-29(21)40-35)34-26(18-28(39)32-22-12-4-8-16-30(22)41-36(32)34)37(25)23-13-5-1-9-19(23)20-10-2-6-14-24(20)37/h1-18H
InChIKeyCNEKNZXVPDUNQH-UHFFFAOYSA-N
MW686.49 g/mol
LogP12.29
Rot. Bonds

About 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]

12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] (PubChem CID 129194034) has the molecular formula C37H18Br2S2 and a molecular weight of 686.49 g/mol. Its IUPAC name is 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene].

Molecular Properties

Compound Name12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
PubChem CID129194034
Molecular FormulaC37H18Br2S2
Molecular Weight686.49 g/mol
Exact Mass683.92
IUPAC Name12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
SMILESBrc1cc2c(c3sc4ccccc4c13)-c1c(cc(Br)c3c1sc1ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C37H18Br2S2/c38-27-17-25-33(35-31(27)21-11-3-7-15-29(21)40-35)34-26(18-28(39)32-22-12-4-8-16-30(22)41-36(32)34)37(25)23-13-5-1-9-19(23)20-10-2-6-14-24(20)37/h1-18H
InChIKeyCNEKNZXVPDUNQH-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] with MolForge

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Related Compounds

5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]
CID 129193495
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
CID 145291896
CID 145291896
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
CID 126632985
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
1,2-diphenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophene
CID 146524823
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
spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441

Frequently Asked Questions

What is the IUPAC name of 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The IUPAC name of 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] (CID 129194034) is 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene].
What is the SMILES notation for 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The canonical SMILES for 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] is Brc1cc2c(c3sc4ccccc4c13)-c1c(cc(Br)c3c1sc1ccccc13)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The InChIKey is CNEKNZXVPDUNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18Br2S2/c38-27-17-25-33(35-31(27)21-11-3-7-15-29(21)40-35)34-26(18-28(39)32-22-12-4-8-16-30(22)41-36(32)34)37(25)23-13-5-1-9-19(23)20-10-2-6-14-24(20)37/h1-18H.
What are the key properties of 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] has a molecular weight of 686.49 g/mol, XLogP of 12.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] is sourced from PubChem (CID 129194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).