4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine

C26H16Br4N2S6 — CID 58339977

IUPAC4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine
SMILESCN(C)c1cc(Br)c(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4sc(N(C)C)cc4Br)sc35)c2Br)s1
InChIInChI=1S/C26H16Br4N2S6/c1-31(2)15-7-11(27)21(35-15)25-17(29)23-19(37-25)9-5-14-10(6-13(9)33-23)20-24(34-14)18(30)26(38-20)22-12(28)8-16(36-22)32(3)4/h5-8H,1-4H3
InChIKeyCXNYYPOQLOFUKU-UHFFFAOYSA-N
MW868.45 g/mol
LogP13.18
Rot. Bonds4

About 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine

4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine (PubChem CID 58339977) has the molecular formula C26H16Br4N2S6 and a molecular weight of 868.45 g/mol. Its IUPAC name is 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine.

Molecular Properties

Compound Name4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine
PubChem CID58339977
Molecular FormulaC26H16Br4N2S6
Molecular Weight868.45 g/mol
Exact Mass863.64
IUPAC Name4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine
SMILESCN(C)c1cc(Br)c(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4sc(N(C)C)cc4Br)sc35)c2Br)s1
InChIInChI=1S/C26H16Br4N2S6/c1-31(2)15-7-11(27)21(35-15)25-17(29)23-19(37-25)9-5-14-10(6-13(9)33-23)20-24(34-14)18(30)26(38-20)22-12(28)8-16(36-22)32(3)4/h5-8H,1-4H3
InChIKeyCXNYYPOQLOFUKU-UHFFFAOYSA-N
XLogP13.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.45
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine?
The IUPAC name of 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine (CID 58339977) is 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine.
What is the SMILES notation for 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine?
The canonical SMILES for 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine is CN(C)c1cc(Br)c(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4sc(N(C)C)cc4Br)sc35)c2Br)s1.
What is the InChIKey of 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine?
The InChIKey is CXNYYPOQLOFUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br4N2S6/c1-31(2)15-7-11(27)21(35-15)25-17(29)23-19(37-25)9-5-14-10(6-13(9)33-23)20-24(34-14)18(30)26(38-20)22-12(28)8-16(36-22)32(3)4/h5-8H,1-4H3.
What are the key properties of 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine?
4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine has a molecular weight of 868.45 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine is sourced from PubChem (CID 58339977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).