3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole

C80H47BrN2 — CID 122472217

IUPAC3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C80H47BrN2/c81-52-42-50(48-33-39-77-65(44-48)63-23-7-15-31-75(63)82(77)53-35-37-61-59-21-5-13-29-71(59)79(73(61)46-53)67-25-9-1-17-55(67)56-18-2-10-26-68(56)79)41-51(43-52)49-34-40-78-66(45-49)64-24-8-16-32-76(64)83(78)54-36-38-62-60-22-6-14-30-72(60)80(74(62)47-54)69-27-11-3-19-57(69)58-20-4-12-28-70(58)80/h1-47H
InChIKeyCVIUSMHTAZVKCW-UHFFFAOYSA-N
MW1116.17 g/mol
LogP20.66
Rot. Bonds4

About 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole

3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole (PubChem CID 122472217) has the molecular formula C80H47BrN2 and a molecular weight of 1116.17 g/mol. Its IUPAC name is 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole.

Molecular Properties

Compound Name3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
PubChem CID122472217
Molecular FormulaC80H47BrN2
Molecular Weight1116.17 g/mol
Exact Mass1114.29
IUPAC Name3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C80H47BrN2/c81-52-42-50(48-33-39-77-65(44-48)63-23-7-15-31-75(63)82(77)53-35-37-61-59-21-5-13-29-71(59)79(73(61)46-53)67-25-9-1-17-55(67)56-18-2-10-26-68(56)79)41-51(43-52)49-34-40-78-66(45-49)64-24-8-16-32-76(64)83(78)54-36-38-62-60-22-6-14-30-72(60)80(74(62)47-54)69-27-11-3-19-57(69)58-20-4-12-28-70(58)80/h1-47H
InChIKeyCVIUSMHTAZVKCW-UHFFFAOYSA-N
XLogP20.66
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.17
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole?
The IUPAC name of 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole (CID 122472217) is 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole.
What is the SMILES notation for 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole?
The canonical SMILES for 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.
What is the InChIKey of 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole?
The InChIKey is CVIUSMHTAZVKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H47BrN2/c81-52-42-50(48-33-39-77-65(44-48)63-23-7-15-31-75(63)82(77)53-35-37-61-59-21-5-13-29-71(59)79(73(61)46-53)67-25-9-1-17-55(67)56-18-2-10-26-68(56)79)41-51(43-52)49-34-40-78-66(45-49)64-24-8-16-32-76(64)83(78)54-36-38-62-60-22-6-14-30-72(60)80(74(62)47-54)69-27-11-3-19-57(69)58-20-4-12-28-70(58)80/h1-47H.
What are the key properties of 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole?
3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole has a molecular weight of 1116.17 g/mol, XLogP of 20.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole is sourced from PubChem (CID 122472217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).