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

C32H14Br4S4 — CID 58339933

IUPAC7,16-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
SMILESCC#Cc1ccc(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C#CC)cc4Br)sc35)c2Br)c(Br)c1
InChIInChI=1S/C32H14Br4S4/c1-3-5-15-7-9-17(21(33)11-15)27-25(35)31-29(39-27)19-13-24-20(14-23(19)37-31)30-32(38-24)26(36)28(40-30)18-10-8-16(6-4-2)12-22(18)34/h7-14H,1-2H3
InChIKeyOVWHBTYFZJKYSE-UHFFFAOYSA-N
MW846.35 g/mol
LogP13.67
Rot. Bonds2

About 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

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 (PubChem CID 58339933) has the molecular formula C32H14Br4S4 and a molecular weight of 846.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,16-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
PubChem CID58339933
Molecular FormulaC32H14Br4S4
Molecular Weight846.35 g/mol
Exact Mass841.67
IUPAC Name7,16-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
SMILESCC#Cc1ccc(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C#CC)cc4Br)sc35)c2Br)c(Br)c1
InChIInChI=1S/C32H14Br4S4/c1-3-5-15-7-9-17(21(33)11-15)27-25(35)31-29(39-27)19-13-24-20(14-23(19)37-31)30-32(38-24)26(36)28(40-30)18-10-8-16(6-4-2)12-22(18)34/h7-14H,1-2H3
InChIKeyOVWHBTYFZJKYSE-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.35
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#Cc1ccc(-c2sc3c(sc4cc5c(cc43)sc3c(Br)c(-c4ccc(C#CC)cc4Br)sc35)c2Br)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is OVWHBTYFZJKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14Br4S4/c1-3-5-15-7-9-17(21(33)11-15)27-25(35)31-29(39-27)19-13-24-20(14-23(19)37-31)30-32(38-24)26(36)28(40-30)18-10-8-16(6-4-2)12-22(18)34/h7-14H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 846.35 g/mol, XLogP of 13.67, 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-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 is sourced from PubChem (CID 58339933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).