9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C71H83B2N3O4 — CID 132556178

IUPAC9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCC(CC)Cn1c2ccccc2c2cc(C(c3ccc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc3)c3ccc4c(c3)c3ccccc3n4CC(CC)CCCC)ccc21
InChIInChI=1S/C71H83B2N3O4/c1-13-17-23-47(15-3)45-74-61-27-21-19-25-55(61)57-41-50(31-37-63(57)74)67(51-32-38-64-58(42-51)56-26-20-22-28-62(56)75(64)46-48(16-4)24-18-14-2)49-29-35-54(36-30-49)76-65-39-33-52(72-77-68(5,6)69(7,8)78-72)43-59(65)60-44-53(34-40-66(60)76)73-79-70(9,10)71(11,12)80-73/h19-22,25-44,47-48,67H,13-18,23-24,45-46H2,1-12H3
InChIKeyLFRMZAAKKDVMDJ-UHFFFAOYSA-N
MW1064.09 g/mol
LogP17.21
Rot. Bonds18

About 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 132556178) has the molecular formula C71H83B2N3O4 and a molecular weight of 1064.09 g/mol. Its IUPAC name is 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID132556178
Molecular FormulaC71H83B2N3O4
Molecular Weight1064.09 g/mol
Exact Mass1063.66
IUPAC Name9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCC(CC)Cn1c2ccccc2c2cc(C(c3ccc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc3)c3ccc4c(c3)c3ccccc3n4CC(CC)CCCC)ccc21
InChIInChI=1S/C71H83B2N3O4/c1-13-17-23-47(15-3)45-74-61-27-21-19-25-55(61)57-41-50(31-37-63(57)74)67(51-32-38-64-58(42-51)56-26-20-22-28-62(56)75(64)46-48(16-4)24-18-14-2)49-29-35-54(36-30-49)76-65-39-33-52(72-77-68(5,6)69(7,8)78-72)43-59(65)60-44-53(34-40-66(60)76)73-79-70(9,10)71(11,12)80-73/h19-22,25-44,47-48,67H,13-18,23-24,45-46H2,1-12H3
InChIKeyLFRMZAAKKDVMDJ-UHFFFAOYSA-N
XLogP17.21
TPSA51.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.09
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 132556178) is 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCC(CC)Cn1c2ccccc2c2cc(C(c3ccc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc3)c3ccc4c(c3)c3ccccc3n4CC(CC)CCCC)ccc21.
What is the InChIKey of 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is LFRMZAAKKDVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H83B2N3O4/c1-13-17-23-47(15-3)45-74-61-27-21-19-25-55(61)57-41-50(31-37-63(57)74)67(51-32-38-64-58(42-51)56-26-20-22-28-62(56)75(64)46-48(16-4)24-18-14-2)49-29-35-54(36-30-49)76-65-39-33-52(72-77-68(5,6)69(7,8)78-72)43-59(65)60-44-53(34-40-66(60)76)73-79-70(9,10)71(11,12)80-73/h19-22,25-44,47-48,67H,13-18,23-24,45-46H2,1-12H3.
What are the key properties of 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1064.09 g/mol, XLogP of 17.21, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 132556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).