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

C32H16Br4S6 — CID 58339775

IUPAC5,12-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
SMILESCc1ccc(-c2cc(Br)c(-c3sc4c(sc5c6sc(-c7sc(-c8ccc(C)cc8)cc7Br)c(Br)c6sc45)c3Br)s2)cc1
InChIInChI=1S/C32H16Br4S6/c1-13-3-7-15(8-4-13)19-11-17(33)23(37-19)25-21(35)27-29(39-25)31-32(41-27)30-28(42-31)22(36)26(40-30)24-18(34)12-20(38-24)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyKGEPFYSKSBXHMW-UHFFFAOYSA-N
MW912.50 g/mol
LogP15.85
Rot. Bonds4

About 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

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 (PubChem CID 58339775) has the molecular formula C32H16Br4S6 and a molecular weight of 912.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,12-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
PubChem CID58339775
Molecular FormulaC32H16Br4S6
Molecular Weight912.50 g/mol
Exact Mass907.63
IUPAC Name5,12-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
SMILESCc1ccc(-c2cc(Br)c(-c3sc4c(sc5c6sc(-c7sc(-c8ccc(C)cc8)cc7Br)c(Br)c6sc45)c3Br)s2)cc1
InChIInChI=1S/C32H16Br4S6/c1-13-3-7-15(8-4-13)19-11-17(33)23(37-19)25-21(35)27-29(39-25)31-32(41-27)30-28(42-31)22(36)26(40-30)24-18(34)12-20(38-24)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyKGEPFYSKSBXHMW-UHFFFAOYSA-N
XLogP15.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.50
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cc(Br)c(-c3sc4c(sc5c6sc(-c7sc(-c8ccc(C)cc8)cc7Br)c(Br)c6sc45)c3Br)s2)cc1.
What is the InChIKey of 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?
The InChIKey is KGEPFYSKSBXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16Br4S6/c1-13-3-7-15(8-4-13)19-11-17(33)23(37-19)25-21(35)27-29(39-25)31-32(41-27)30-28(42-31)22(36)26(40-30)24-18(34)12-20(38-24)16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 912.50 g/mol, XLogP of 15.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58339775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).