bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride

C61H73Br2ClI2N2O2S — CID 159333709

IUPACbis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride
SMILESCCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.CCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/2C27H33BrIN.C7H7ClO2S/c2*1-4-7-14-27(15-8-5-2)23-17-19(28)10-12-21(23)26-25(27)22-13-11-20(29)18-24(22)30(26)16-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h2*10-13,17-18H,4-9,14-16H2,1-3H3;2-5H,1H3
InChIKeyLFGLEADBJDWQOY-UHFFFAOYSA-N
MW1347.40 g/mol
LogP20.83
Rot. Bonds19

About bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride

bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride (PubChem CID 159333709) has the molecular formula C61H73Br2ClI2N2O2S and a molecular weight of 1347.40 g/mol. Its IUPAC name is bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Namebis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride
PubChem CID159333709
Molecular FormulaC61H73Br2ClI2N2O2S
Molecular Weight1347.40 g/mol
Exact Mass1344.15
IUPAC Namebis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride
SMILESCCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.CCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/2C27H33BrIN.C7H7ClO2S/c2*1-4-7-14-27(15-8-5-2)23-17-19(28)10-12-21(23)26-25(27)22-13-11-20(29)18-24(22)30(26)16-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h2*10-13,17-18H,4-9,14-16H2,1-3H3;2-5H,1H3
InChIKeyLFGLEADBJDWQOY-UHFFFAOYSA-N
XLogP20.83
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.40
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);2-methoxyethanol;2-methylpropan-2-olate
CID 165080241
2-bromo-5,10,10-tributyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]indole;tert-butyl N-[4-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;5,10,10-tributyl-2,7-dimethylindeno[1,2-b]indole
CID 160526682
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
4-[7-[2-(5,10,10-trihexylindeno[1,2-b]indol-7-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132508131
9-butyl-2,7-dimethylcarbazole
CID 129212268
2,7-dibromo-10-butylacridin-9-one
CID 86036844
2,7-dibromo-9-tetracontylcarbazole
CID 141357666

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride?
The IUPAC name of bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride (CID 159333709) is bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride.
What is the SMILES notation for bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride?
The canonical SMILES for bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride is CCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.CCCCn1c2c(c3ccc(I)cc31)C(CCCC)(CCCC)c1cc(Br)ccc1-2.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride?
The InChIKey is LFGLEADBJDWQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33BrIN.C7H7ClO2S/c2*1-4-7-14-27(15-8-5-2)23-17-19(28)10-12-21(23)26-25(27)22-13-11-20(29)18-24(22)30(26)16-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h2*10-13,17-18H,4-9,14-16H2,1-3H3;2-5H,1H3.
What are the key properties of bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride?
bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride has a molecular weight of 1347.40 g/mol, XLogP of 20.83, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-5,10,10-tributyl-7-iodoindeno[1,2-b]indole);4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 159333709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).