7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C28H14Br4O2S2 — CID 58340023

IUPAC7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2oc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C)cc4Br)oc35)c2Br)c(Br)c1
InChIInChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)23-21(31)27-25(33-23)15-9-20-16(10-19(15)35-27)26-28(36-20)22(32)24(34-26)14-6-4-12(2)8-18(14)30/h3-10H,1-2H3
InChIKeyRJNBNCKYBOQMMX-UHFFFAOYSA-N
MW766.17 g/mol
LogP12.61
Rot. Bonds2

About 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 58340023) has the molecular formula C28H14Br4O2S2 and a molecular weight of 766.17 g/mol. Its IUPAC name is 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID58340023
Molecular FormulaC28H14Br4O2S2
Molecular Weight766.17 g/mol
Exact Mass761.72
IUPAC Name7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2oc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C)cc4Br)oc35)c2Br)c(Br)c1
InChIInChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)23-21(31)27-25(33-23)15-9-20-16(10-19(15)35-27)26-28(36-20)22(32)24(34-26)14-6-4-12(2)8-18(14)30/h3-10H,1-2H3
InChIKeyRJNBNCKYBOQMMX-UHFFFAOYSA-N
XLogP12.61
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.17
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 58340023) is 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is Cc1ccc(-c2oc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C)cc4Br)oc35)c2Br)c(Br)c1.
What is the InChIKey of 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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 RJNBNCKYBOQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)23-21(31)27-25(33-23)15-9-20-16(10-19(15)35-27)26-28(36-20)22(32)24(34-26)14-6-4-12(2)8-18(14)30/h3-10H,1-2H3.
What are the key properties of 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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 766.17 g/mol, XLogP of 12.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dibromo-6,15-bis(2-bromo-4-methylphenyl)-5,14-dioxa-9,18-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 58340023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).