5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole

C78H89B2Br2N3O4 — CID 157070297

IUPAC5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole
SMILESCCCCCCc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc4c5cc(B6OC(C)(C)C(C)(C)O6)ccc5n(-c5ccc(CCCCCC)cc5)c4cc32)cc1.CCCCCCc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C54H66B2N2O4.C24H23Br2N/c1-11-13-15-17-19-37-21-27-41(28-22-37)57-47-31-25-39(55-59-51(3,4)52(5,6)60-55)33-43(47)45-35-46-44-34-40(56-61-53(7,8)54(9,10)62-56)26-32-48(44)58(50(46)36-49(45)57)42-29-23-38(24-30-42)20-18-16-14-12-2;1-2-3-4-5-6-17-7-11-20(12-8-17)27-23-13-9-18(25)15-21(23)22-16-19(26)10-14-24(22)27/h21-36H,11-20H2,1-10H3;7-16H,2-6H2,1H3
InChIKeyACIQTYZQVDNYQY-UHFFFAOYSA-N
MW1314.02 g/mol
LogP21.16
Rot. Bonds20

About 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole

5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole (PubChem CID 157070297) has the molecular formula C78H89B2Br2N3O4 and a molecular weight of 1314.02 g/mol. Its IUPAC name is 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole.

Molecular Properties

Compound Name5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole
PubChem CID157070297
Molecular FormulaC78H89B2Br2N3O4
Molecular Weight1314.02 g/mol
Exact Mass1311.54
IUPAC Name5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole
SMILESCCCCCCc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc4c5cc(B6OC(C)(C)C(C)(C)O6)ccc5n(-c5ccc(CCCCCC)cc5)c4cc32)cc1.CCCCCCc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C54H66B2N2O4.C24H23Br2N/c1-11-13-15-17-19-37-21-27-41(28-22-37)57-47-31-25-39(55-59-51(3,4)52(5,6)60-55)33-43(47)45-35-46-44-34-40(56-61-53(7,8)54(9,10)62-56)26-32-48(44)58(50(46)36-49(45)57)42-29-23-38(24-30-42)20-18-16-14-12-2;1-2-3-4-5-6-17-7-11-20(12-8-17)27-23-13-9-18(25)15-21(23)22-16-19(26)10-14-24(22)27/h21-36H,11-20H2,1-10H3;7-16H,2-6H2,1H3
InChIKeyACIQTYZQVDNYQY-UHFFFAOYSA-N
XLogP21.16
TPSA51.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.02
LogP ≤ 521.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole with MolForge

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Related Compounds

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CID 101771668
2-(1-Fluorocarbazol-9-yl)-9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 172102726
4,9,14-Tris(4-bromophenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 139258315
ZINC 2,18-bis(6-bromo-9-ethylcarbazol-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
CID 139260814
CID 168340020
CID 168340020
Ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 22025392
3-Bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole
CID 42603707
3-Bromo-9-[4-[4-(3-bromo-6-methylcarbazol-9-yl)phenyl]phenyl]-6-methylcarbazole
CID 57610177
3-Bromo-9-[4-(3-bromo-6-methylcarbazol-9-yl)phenyl]-6-methylcarbazole
CID 57610178
3,6-Bis(3-bromo-6-methylcarbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 57610179
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 58113370

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole?
The IUPAC name of 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole (CID 157070297) is 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole.
What is the SMILES notation for 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole?
The canonical SMILES for 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole is CCCCCCc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc4c5cc(B6OC(C)(C)C(C)(C)O6)ccc5n(-c5ccc(CCCCCC)cc5)c4cc32)cc1.CCCCCCc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole?
The InChIKey is ACIQTYZQVDNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66B2N2O4.C24H23Br2N/c1-11-13-15-17-19-37-21-27-41(28-22-37)57-47-31-25-39(55-59-51(3,4)52(5,6)60-55)33-43(47)45-35-46-44-34-40(56-61-53(7,8)54(9,10)62-56)26-32-48(44)58(50(46)36-49(45)57)42-29-23-38(24-30-42)20-18-16-14-12-2;1-2-3-4-5-6-17-7-11-20(12-8-17)27-23-13-9-18(25)15-21(23)22-16-19(26)10-14-24(22)27/h21-36H,11-20H2,1-10H3;7-16H,2-6H2,1H3.
What are the key properties of 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole?
5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole has a molecular weight of 1314.02 g/mol, XLogP of 21.16, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole;3,6-dibromo-9-(4-hexylphenyl)carbazole is sourced from PubChem (CID 157070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).