[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone

C47H24Br2N2O2S2 — CID 118343945

IUPAC[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone
SMILESO=C(c1ccsc1Br)n1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C31c3ccccc3-c3ccccc31)c1ccccc1n2C(=O)c1ccsc1Br
InChIInChI=1S/C47H24Br2N2O2S2/c48-43-29(17-19-54-43)45(52)50-39-15-7-3-11-27(39)33-21-37-31(23-41(33)50)32-24-42-34(28-12-4-8-16-40(28)51(42)46(53)30-18-20-55-44(30)49)22-38(32)47(37)35-13-5-1-9-25(35)26-10-2-6-14-36(26)47/h1-24H
InChIKeyCXHNOFDXPCIBDQ-UHFFFAOYSA-N
MW872.66 g/mol
LogP13.27
Rot. Bonds2

About [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone

[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone (PubChem CID 118343945) has the molecular formula C47H24Br2N2O2S2 and a molecular weight of 872.66 g/mol. Its IUPAC name is [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone
PubChem CID118343945
Molecular FormulaC47H24Br2N2O2S2
Molecular Weight872.66 g/mol
Exact Mass869.96
IUPAC Name[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone
SMILESO=C(c1ccsc1Br)n1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C31c3ccccc3-c3ccccc31)c1ccccc1n2C(=O)c1ccsc1Br
InChIInChI=1S/C47H24Br2N2O2S2/c48-43-29(17-19-54-43)45(52)50-39-15-7-3-11-27(39)33-21-37-31(23-41(33)50)32-24-42-34(28-12-4-8-16-40(28)51(42)46(53)30-18-20-55-44(30)49)22-38(32)47(37)35-13-5-1-9-25(35)26-10-2-6-14-36(26)47/h1-24H
InChIKeyCXHNOFDXPCIBDQ-UHFFFAOYSA-N
XLogP13.27
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.66
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone?
The IUPAC name of [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone (CID 118343945) is [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone.
What is the SMILES notation for [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone?
The canonical SMILES for [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone is O=C(c1ccsc1Br)n1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C31c3ccccc3-c3ccccc31)c1ccccc1n2C(=O)c1ccsc1Br.
What is the InChIKey of [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone?
The InChIKey is CXHNOFDXPCIBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24Br2N2O2S2/c48-43-29(17-19-54-43)45(52)50-39-15-7-3-11-27(39)33-21-37-31(23-41(33)50)32-24-42-34(28-12-4-8-16-40(28)51(42)46(53)30-18-20-55-44(30)49)22-38(32)47(37)35-13-5-1-9-25(35)26-10-2-6-14-36(26)47/h1-24H.
What are the key properties of [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone?
[25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone has a molecular weight of 872.66 g/mol, XLogP of 13.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [25-(2-bromothiophene-3-carbonyl)spiro[5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene-15,9'-fluorene]-5-yl]-(2-bromothiophen-3-yl)methanone is sourced from PubChem (CID 118343945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).