5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C26H16Br4S4 — CID 58339904

IUPAC5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCc1ccc(-c2sc3c(sc4c5sc(-c6ccc(CC)cc6Br)c(Br)c5sc34)c2Br)c(Br)c1
InChIInChI=1S/C26H16Br4S4/c1-3-11-5-7-13(15(27)9-11)19-17(29)21-23(31-19)25-26(33-21)24-22(34-25)18(30)20(32-24)14-8-6-12(4-2)10-16(14)28/h5-10H,3-4H2,1-2H3
InChIKeyFJBYJXHXIGWTQP-UHFFFAOYSA-N
MW776.30 g/mol
LogP12.90
Rot. Bonds4

About 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 58339904) has the molecular formula C26H16Br4S4 and a molecular weight of 776.30 g/mol. Its IUPAC name is 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID58339904
Molecular FormulaC26H16Br4S4
Molecular Weight776.30 g/mol
Exact Mass771.69
IUPAC Name5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCc1ccc(-c2sc3c(sc4c5sc(-c6ccc(CC)cc6Br)c(Br)c5sc34)c2Br)c(Br)c1
InChIInChI=1S/C26H16Br4S4/c1-3-11-5-7-13(15(27)9-11)19-17(29)21-23(31-19)25-26(33-21)24-22(34-25)18(30)20(32-24)14-8-6-12(4-2)10-16(14)28/h5-10H,3-4H2,1-2H3
InChIKeyFJBYJXHXIGWTQP-UHFFFAOYSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.30
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

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Related Compounds

2-bromo-4-ethyl-1-phenylbenzene
CID 123462348
5,12-dibromo-4,11-bis[3-bromo-5-(4-methylphenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58339775
7,16-dibromo-6,15-bis(2-bromo-4-prop-1-ynylphenyl)-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-heptaene
CID 58339933
bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium
CID 57294181
2-bromo-4-ethyl-1-propan-2-ylbenzene
CID 71164366
7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-9,18-dioxa-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58339946
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
1-bromo-4-ethyl-2-(3-ethylphenyl)benzene
CID 142855411
2,3-dibromo-5-(4-ethylphenyl)thiophene
CID 44632438
5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58339830
2,6-diethylanthracene-9,10-dione
CID 130464580
3-bromo-2-(chloromethyl)-6-ethyl-1-benzothiophene
CID 131119351

Frequently Asked Questions

What is the IUPAC name of 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 58339904) is 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCc1ccc(-c2sc3c(sc4c5sc(-c6ccc(CC)cc6Br)c(Br)c5sc34)c2Br)c(Br)c1.
What is the InChIKey of 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is FJBYJXHXIGWTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br4S4/c1-3-11-5-7-13(15(27)9-11)19-17(29)21-23(31-19)25-26(33-21)24-22(34-25)18(30)20(32-24)14-8-6-12(4-2)10-16(14)28/h5-10H,3-4H2,1-2H3.
What are the key properties of 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 776.30 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dibromo-4,11-bis(2-bromo-4-ethylphenyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 58339904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).