9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid

C112H96BBrN6O2 — CID 163736247

IUPAC9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid
SMILESBrc1ccccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(B(O)O)c1
InChIInChI=1S/C56H47N3.C30H19BrN2.C26H30BNO2/c1-55(2,3)37-26-29-52-45(33-37)46-34-38(56(4,5)6)27-30-53(46)57(52)39-17-15-16-36(32-39)41-18-7-11-22-48(41)59-51-25-14-10-21-44(51)47-35-40(28-31-54(47)59)58-49-23-12-8-19-42(49)43-20-9-13-24-50(43)58;31-25-12-4-8-16-30(25)33-28-15-7-3-11-23(28)24-19-20(17-18-29(24)33)32-26-13-5-1-9-21(26)22-10-2-6-14-27(22)32;1-25(2,3)17-10-12-23-21(14-17)22-15-18(26(4,5)6)11-13-24(22)28(23)20-9-7-8-19(16-20)27(29)30/h7-35H,1-6H3;1-19H;7-16,29-30H,1-6H3
InChIKeyLDVUBAOEEXUNJT-UHFFFAOYSA-N
MW1648.76 g/mol
LogP28.94
Rot. Bonds8

About 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid

9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid (PubChem CID 163736247) has the molecular formula C112H96BBrN6O2 and a molecular weight of 1648.76 g/mol. Its IUPAC name is 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid.

Molecular Properties

Compound Name9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid
PubChem CID163736247
Molecular FormulaC112H96BBrN6O2
Molecular Weight1648.76 g/mol
Exact Mass1646.69
IUPAC Name9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid
SMILESBrc1ccccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(B(O)O)c1
InChIInChI=1S/C56H47N3.C30H19BrN2.C26H30BNO2/c1-55(2,3)37-26-29-52-45(33-37)46-34-38(56(4,5)6)27-30-53(46)57(52)39-17-15-16-36(32-39)41-18-7-11-22-48(41)59-51-25-14-10-21-44(51)47-35-40(28-31-54(47)59)58-49-23-12-8-19-42(49)43-20-9-13-24-50(43)58;31-25-12-4-8-16-30(25)33-28-15-7-3-11-23(28)24-19-20(17-18-29(24)33)32-26-13-5-1-9-21(26)22-10-2-6-14-27(22)32;1-25(2,3)17-10-12-23-21(14-17)22-15-18(26(4,5)6)11-13-24(22)28(23)20-9-7-8-19(16-20)27(29)30/h7-35H,1-6H3;1-19H;7-16,29-30H,1-6H3
InChIKeyLDVUBAOEEXUNJT-UHFFFAOYSA-N
XLogP28.94
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001648.76
LogP ≤ 528.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid with MolForge

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Related Compounds

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CID 141471421
(3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole
CID 160993928
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CID 163943164
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
3-(3-carbazol-9-ylphenyl)-9-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 170060135
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
9-[2-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176824399
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[3-(3-carbazol-9-ylphenyl)phenyl]-3-(1,1,1-trideuterio-2-methylpropan-2-yl)carbazole
CID 88594409
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid?
The IUPAC name of 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid (CID 163736247) is 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid.
What is the SMILES notation for 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid?
The canonical SMILES for 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid is Brc1ccccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(B(O)O)c1.
What is the InChIKey of 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid?
The InChIKey is LDVUBAOEEXUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N3.C30H19BrN2.C26H30BNO2/c1-55(2,3)37-26-29-52-45(33-37)46-34-38(56(4,5)6)27-30-53(46)57(52)39-17-15-16-36(32-39)41-18-7-11-22-48(41)59-51-25-14-10-21-44(51)47-35-40(28-31-54(47)59)58-49-23-12-8-19-42(49)43-20-9-13-24-50(43)58;31-25-12-4-8-16-30(25)33-28-15-7-3-11-23(28)24-19-20(17-18-29(24)33)32-26-13-5-1-9-21(26)22-10-2-6-14-27(22)32;1-25(2,3)17-10-12-23-21(14-17)22-15-18(26(4,5)6)11-13-24(22)28(23)20-9-7-8-19(16-20)27(29)30/h7-35H,1-6H3;1-19H;7-16,29-30H,1-6H3.
What are the key properties of 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid?
9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid has a molecular weight of 1648.76 g/mol, XLogP of 28.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromophenyl)-3-carbazol-9-ylcarbazole;3,6-ditert-butyl-9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]boronic acid is sourced from PubChem (CID 163736247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).