2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)

C108H78BBr2N3O2 — CID 158945415

IUPAC2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)
SMILESBrc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)c2ccccc2-c2ccc(Br)cc21.OB(O)c1ccc2c(c1)-c1ccccc1C2.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1
InChIInChI=1S/2C31H21N.C18H12BrN.C15H13Br.C13H11BO2/c2*1-2-9-25(10-3-1)32-30-13-7-6-12-27(30)28-17-16-22(20-31(28)32)21-14-15-24-18-23-8-4-5-11-26(23)29(24)19-21;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2*1-17,19-20H,18H2;1-12H;3-9H,1-2H3;1-6,8,15-16H,7H2
InChIKeyJKTMGGJMCBZJDY-UHFFFAOYSA-N
MW1620.45 g/mol
LogP27.28
Rot. Bonds6

About 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)

2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole) (PubChem CID 158945415) has the molecular formula C108H78BBr2N3O2 and a molecular weight of 1620.45 g/mol. Its IUPAC name is 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole).

Molecular Properties

Compound Name2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)
PubChem CID158945415
Molecular FormulaC108H78BBr2N3O2
Molecular Weight1620.45 g/mol
Exact Mass1617.46
IUPAC Name2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)
SMILESBrc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)c2ccccc2-c2ccc(Br)cc21.OB(O)c1ccc2c(c1)-c1ccccc1C2.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1
InChIInChI=1S/2C31H21N.C18H12BrN.C15H13Br.C13H11BO2/c2*1-2-9-25(10-3-1)32-30-13-7-6-12-27(30)28-17-16-22(20-31(28)32)21-14-15-24-18-23-8-4-5-11-26(23)29(24)19-21;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2*1-17,19-20H,18H2;1-12H;3-9H,1-2H3;1-6,8,15-16H,7H2
InChIKeyJKTMGGJMCBZJDY-UHFFFAOYSA-N
XLogP27.28
TPSA55.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001620.45
LogP ≤ 527.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-9,9-dimethylfluorene;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9H-fluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 157054225
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 158986771
2-(4-bromophenyl)-7-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 142754174
3-[3-chloro-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;(9,9-dimethylfluoren-2-yl)boronic acid;3-[3-(9,9-dimethylfluoren-2-yl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 159654738
2-bromo-9H-fluorene;3-bromo-9H-fluorene;1-bromo-2-nitrobenzene;2-bromo-9-phenylcarbazole;1-(4-bromophenyl)-2-nitrobenzene;2-(9H-carbazol-3-yl)-9-phenylcarbazole;9H-fluorene;1-nitro-2-phenylbenzene;(9-phenylcarbazol-2-yl)boronic acid
CID 161079366
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
2-[9-(9H-fluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241600
[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 90219546
CID 158702943
CID 158702943
2-[3-(9,9-dimethylfluoren-2-yl)-5-(3-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 122492205
9,9-dimethyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 160631276
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 177287712

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)?
The IUPAC name of 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole) (CID 158945415) is 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole).
What is the SMILES notation for 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)?
The canonical SMILES for 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole) is Brc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)c2ccccc2-c2ccc(Br)cc21.OB(O)c1ccc2c(c1)-c1ccccc1C2.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc32)cc1.
What is the InChIKey of 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)?
The InChIKey is JKTMGGJMCBZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H21N.C18H12BrN.C15H13Br.C13H11BO2/c2*1-2-9-25(10-3-1)32-30-13-7-6-12-27(30)28-17-16-22(20-31(28)32)21-14-15-24-18-23-8-4-5-11-26(23)29(24)19-21;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2*1-17,19-20H,18H2;1-12H;3-9H,1-2H3;1-6,8,15-16H,7H2.
What are the key properties of 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)?
2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole) has a molecular weight of 1620.45 g/mol, XLogP of 27.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole) is sourced from PubChem (CID 158945415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).