6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene

C48H34Br2S2 — CID 118516625

IUPAC6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(Br)sc3-c3ccc4c5c(ccc4c32)-c2sc(Br)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H34Br2S2/c1-27-5-13-31(14-6-27)47(32-15-7-28(2)8-16-32)39-25-41(49)51-45(39)37-23-22-36-35(43(37)47)21-24-38-44(36)48(33-17-9-29(3)10-18-33,34-19-11-30(4)12-20-34)40-26-42(50)52-46(38)40/h5-26H,1-4H3
InChIKeyJKSJTNXHVRTLTP-UHFFFAOYSA-N
MW834.74 g/mol
LogP14.45
Rot. Bonds4

About 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene

6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene (PubChem CID 118516625) has the molecular formula C48H34Br2S2 and a molecular weight of 834.74 g/mol. Its IUPAC name is 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene.

Molecular Properties

Compound Name6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene
PubChem CID118516625
Molecular FormulaC48H34Br2S2
Molecular Weight834.74 g/mol
Exact Mass832.05
IUPAC Name6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(Br)sc3-c3ccc4c5c(ccc4c32)-c2sc(Br)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H34Br2S2/c1-27-5-13-31(14-6-27)47(32-15-7-28(2)8-16-32)39-25-41(49)51-45(39)37-23-22-36-35(43(37)47)21-24-38-44(36)48(33-17-9-29(3)10-18-33,34-19-11-30(4)12-20-34)40-26-42(50)52-46(38)40/h5-26H,1-4H3
InChIKeyJKSJTNXHVRTLTP-UHFFFAOYSA-N
XLogP14.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.74
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene?
The IUPAC name of 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene (CID 118516625) is 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene.
What is the SMILES notation for 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene?
The canonical SMILES for 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene is Cc1ccc(C2(c3ccc(C)cc3)c3cc(Br)sc3-c3ccc4c5c(ccc4c32)-c2sc(Br)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene?
The InChIKey is JKSJTNXHVRTLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34Br2S2/c1-27-5-13-31(14-6-27)47(32-15-7-28(2)8-16-32)39-25-41(49)51-45(39)37-23-22-36-35(43(37)47)21-24-38-44(36)48(33-17-9-29(3)10-18-33,34-19-11-30(4)12-20-34)40-26-42(50)52-46(38)40/h5-26H,1-4H3.
What are the key properties of 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene?
6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene has a molecular weight of 834.74 g/mol, XLogP of 14.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene is sourced from PubChem (CID 118516625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).