CID 159555012

C44H30Br2F6N8O5S4 — CID 159555012

IUPAC—
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4Br)nccc3c2)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1.[2H][2H]
InChIInChI=1S/C26H18BrF3N4O3S2.C18H10BrF3N4O2S2.H2/c1-37-19-5-2-16(3-6-19)14-34(25-32-15-33-38-25)39(35,36)20-7-9-21-17(12-20)10-11-31-24(21)22-8-4-18(13-23(22)27)26(28,29)30;19-15-8-11(18(20,21)22)1-3-14(15)16-13-4-2-12(7-10(13)5-6-23-16)30(27,28)26-17-24-9-25-29-17;/h2-13,15H,14H2,1H3;1-9H,(H,24,25,26);1H/i;;1+1D
InChIKeyMFWKCYMAXJJFJD-HNLLKZFVSA-N
MW1154.85 g/mol
LogP12.52
Rot. Bonds11

About CID 159555012

CID 159555012 (PubChem CID 159555012) has the molecular formula C44H30Br2F6N8O5S4 and a molecular weight of 1154.85 g/mol.

Molecular Properties

Compound NameCID 159555012
PubChem CID159555012
Molecular FormulaC44H30Br2F6N8O5S4
Molecular Weight1154.85 g/mol
Exact Mass1151.96
IUPAC Name—
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4Br)nccc3c2)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1.[2H][2H]
InChIInChI=1S/C26H18BrF3N4O3S2.C18H10BrF3N4O2S2.H2/c1-37-19-5-2-16(3-6-19)14-34(25-32-15-33-38-25)39(35,36)20-7-9-21-17(12-20)10-11-31-24(21)22-8-4-18(13-23(22)27)26(28,29)30;19-15-8-11(18(20,21)22)1-3-14(15)16-13-4-2-12(7-10(13)5-6-23-16)30(27,28)26-17-24-9-25-29-17;/h2-13,15H,14H2,1H3;1-9H,(H,24,25,26);1H/i;;1+1D
InChIKeyMFWKCYMAXJJFJD-HNLLKZFVSA-N
XLogP12.52
TPSA170.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.85
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of CID 159555012?
The IUPAC name of CID 159555012 (CID 159555012) is not available.
What is the SMILES notation for CID 159555012?
The canonical SMILES for CID 159555012 is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4Br)nccc3c2)cc1.O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1.[2H][2H].
What is the InChIKey of CID 159555012?
The InChIKey is MFWKCYMAXJJFJD-HNLLKZFVSA-N. The full InChI is InChI=1S/C26H18BrF3N4O3S2.C18H10BrF3N4O2S2.H2/c1-37-19-5-2-16(3-6-19)14-34(25-32-15-33-38-25)39(35,36)20-7-9-21-17(12-20)10-11-31-24(21)22-8-4-18(13-23(22)27)26(28,29)30;19-15-8-11(18(20,21)22)1-3-14(15)16-13-4-2-12(7-10(13)5-6-23-16)30(27,28)26-17-24-9-25-29-17;/h2-13,15H,14H2,1H3;1-9H,(H,24,25,26);1H/i;;1+1D.
What are the key properties of CID 159555012?
CID 159555012 has a molecular weight of 1154.85 g/mol, XLogP of 12.52, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159555012 is sourced from PubChem (CID 159555012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).