1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole

C78H56BBr2IN2O2S2 — CID 157083097

IUPAC1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cccc(-c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)29-22-28-26-14-8-10-16-30(26)38(25-20-18-24(19-21-25)23-12-6-5-7-13-23)33(28)32-27-15-9-11-17-31(27)41-34(29)32;37-26-12-8-11-25(21-26)30-22-31-28-13-4-6-15-32(28)38(27-19-17-24(18-20-27)23-9-2-1-3-10-23)35(31)34-29-14-5-7-16-33(29)39-36(30)34;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyADTWYEPLRUPCRB-UHFFFAOYSA-N
MW1414.98 g/mol
LogP23.42
Rot. Bonds6

About 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole

1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 157083097) has the molecular formula C78H56BBr2IN2O2S2 and a molecular weight of 1414.98 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID157083097
Molecular FormulaC78H56BBr2IN2O2S2
Molecular Weight1414.98 g/mol
Exact Mass1412.13
IUPAC Name1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cccc(-c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)29-22-28-26-14-8-10-16-30(26)38(25-20-18-24(19-21-25)23-12-6-5-7-13-23)33(28)32-27-15-9-11-17-31(27)41-34(29)32;37-26-12-8-11-25(21-26)30-22-31-28-13-4-6-15-32(28)38(27-19-17-24(18-20-27)23-9-2-1-3-10-23)35(31)34-29-14-5-7-16-33(29)39-36(30)34;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyADTWYEPLRUPCRB-UHFFFAOYSA-N
XLogP23.42
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.98
LogP ≤ 523.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

7-[4-[4-([1]Benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 68009726
12-[4-[4-([1]Benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 68009749
10,20-Dibromo-6,24-diphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 68170738
3,6-Bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594559
2-(3,5-Dibromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448369
2-Bromo-9,12-diphenyl-[1]benzothiolo[3,2-a]carbazole
CID 89712572
3-Dibenzothiophen-4-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089520
3-(8-Methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089623
3,9-Di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089662
3-Bromo-6-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)carbazole
CID 90089697
9-Phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
CID 90089708
3-Dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089720

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 157083097) is 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole is Brc1cccc(-c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c3c2sc2ccccc23)OC1(C)C.
What is the InChIKey of 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is ADTWYEPLRUPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)29-22-28-26-14-8-10-16-30(26)38(25-20-18-24(19-21-25)23-12-6-5-7-13-23)33(28)32-27-15-9-11-17-31(27)41-34(29)32;37-26-12-8-11-25(21-26)30-22-31-28-13-4-6-15-32(28)38(27-19-17-24(18-20-27)23-9-2-1-3-10-23)35(31)34-29-14-5-7-16-33(29)39-36(30)34;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole?
1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 1414.98 g/mol, XLogP of 23.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 157083097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).