7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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

C32H14Br2I2O2S4 — CID 58339955

IUPAC7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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
SMILESCc1ccc2c(I)c(-c3sc4c(oc5cc6c(cc54)oc4c(Br)c(-c5sc7cc(C)ccc7c5I)sc46)c3Br)sc2c1
InChIInChI=1S/C32H14Br2I2O2S4/c1-11-3-5-13-19(7-11)39-31(23(13)35)29-21(33)25-27(41-29)15-9-18-16(10-17(15)37-25)28-26(38-18)22(34)30(42-28)32-24(36)14-6-4-12(2)8-20(14)40-32/h3-10H,1-2H3
InChIKeyPQKIZJOCQIGIOF-UHFFFAOYSA-N
MW972.35 g/mol
LogP14.72
Rot. Bonds2

About 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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

7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 (PubChem CID 58339955) has the molecular formula C32H14Br2I2O2S4 and a molecular weight of 972.35 g/mol. Its IUPAC name is 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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.

Molecular Properties

Compound Name7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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
PubChem CID58339955
Molecular FormulaC32H14Br2I2O2S4
Molecular Weight972.35 g/mol
Exact Mass969.63
IUPAC Name7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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
SMILESCc1ccc2c(I)c(-c3sc4c(oc5cc6c(cc54)oc4c(Br)c(-c5sc7cc(C)ccc7c5I)sc46)c3Br)sc2c1
InChIInChI=1S/C32H14Br2I2O2S4/c1-11-3-5-13-19(7-11)39-31(23(13)35)29-21(33)25-27(41-29)15-9-18-16(10-17(15)37-25)28-26(38-18)22(34)30(42-28)32-24(36)14-6-4-12(2)8-20(14)40-32/h3-10H,1-2H3
InChIKeyPQKIZJOCQIGIOF-UHFFFAOYSA-N
XLogP14.72
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.35
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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?
The IUPAC name of 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 58339955) is 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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.
What is the SMILES notation for 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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?
The canonical SMILES for 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 is Cc1ccc2c(I)c(-c3sc4c(oc5cc6c(cc54)oc4c(Br)c(-c5sc7cc(C)ccc7c5I)sc46)c3Br)sc2c1.
What is the InChIKey of 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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?
The InChIKey is PQKIZJOCQIGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14Br2I2O2S4/c1-11-3-5-13-19(7-11)39-31(23(13)35)29-21(33)25-27(41-29)15-9-18-16(10-17(15)37-25)28-26(38-18)22(34)30(42-28)32-24(36)14-6-4-12(2)8-20(14)40-32/h3-10H,1-2H3.
What are the key properties of 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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?
7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 has a molecular weight of 972.35 g/mol, XLogP of 14.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-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 is sourced from PubChem (CID 58339955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).