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

C28H14Br4O2S2 — CID 58339946

IUPAC7,16-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
SMILESCc1ccc(-c2sc3c(oc4cc5c(cc43)oc3c(Br)c(-c4ccc(C)cc4Br)sc35)c2Br)c(Br)c1
InChIInChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)25-21(31)23-27(35-25)15-9-20-16(10-19(15)33-23)28-24(34-20)22(32)26(36-28)14-6-4-12(2)8-18(14)30/h3-10H,1-2H3
InChIKeyYKTQPKIEVUPGJF-UHFFFAOYSA-N
MW766.17 g/mol
LogP12.61
Rot. Bonds2

About 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

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 (PubChem CID 58339946) 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)-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(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
PubChem CID58339946
Molecular FormulaC28H14Br4O2S2
Molecular Weight766.17 g/mol
Exact Mass761.72
IUPAC Name7,16-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
SMILESCc1ccc(-c2sc3c(oc4cc5c(cc43)oc3c(Br)c(-c4ccc(C)cc4Br)sc35)c2Br)c(Br)c1
InChIInChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)25-21(31)23-27(35-25)15-9-20-16(10-19(15)33-23)28-24(34-20)22(32)26(36-28)14-6-4-12(2)8-18(14)30/h3-10H,1-2H3
InChIKeyYKTQPKIEVUPGJF-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)-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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Related Compounds

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
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
2-(2-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771767
7-methylthieno[3,2-b][1]benzofuran
CID 125495786
7-bromo-2-methyldibenzofuran
CID 142427198
2-(2-bromo-4-methylphenyl)-1-benzofuran-5-ol
CID 21022043
2-(2-bromo-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbaldehyde
CID 131566329
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
1-bromo-7-methyldibenzofuran
CID 142340676
19-methyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 123734566
4-(2-bromo-4-methylphenyl)phenol
CID 175328096
10,26-dimethyl-21-(4-methylphenyl)-16,29-dioxa-5,13,32-trithia-21-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene
CID 58339962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2sc3c(oc4cc5c(cc43)oc3c(Br)c(-c4ccc(C)cc4Br)sc35)c2Br)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is YKTQPKIEVUPGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Br4O2S2/c1-11-3-5-13(17(29)7-11)25-21(31)23-27(35-25)15-9-20-16(10-19(15)33-23)28-24(34-20)22(32)26(36-28)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)-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(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 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)-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 58339946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).