2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole

C53H36Br2N2 — CID 155664918

IUPAC2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2ccc(-c3ccc4c(c3)C3(c5cc(Br)ccc5-c5ccc(Br)cc53)c3cc(-c5ccc6c7ccccc7n(CC)c6c5)ccc3-4)cc21
InChIInChI=1S/C53H36Br2N2/c1-3-56-49-11-7-5-9-41(49)43-21-15-33(27-51(43)56)31-13-19-37-38-20-14-32(34-16-22-44-42-10-6-8-12-50(42)57(4-2)52(44)28-34)26-46(38)53(45(37)25-31)47-29-35(54)17-23-39(47)40-24-18-36(55)30-48(40)53/h5-30H,3-4H2,1-2H3
InChIKeyIXZUPZPGDRTCHZ-UHFFFAOYSA-N
MW860.69 g/mol
LogP15.14
Rot. Bonds4

About 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole

2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole (PubChem CID 155664918) has the molecular formula C53H36Br2N2 and a molecular weight of 860.69 g/mol. Its IUPAC name is 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole.

Molecular Properties

Compound Name2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole
PubChem CID155664918
Molecular FormulaC53H36Br2N2
Molecular Weight860.69 g/mol
Exact Mass858.12
IUPAC Name2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2ccc(-c3ccc4c(c3)C3(c5cc(Br)ccc5-c5ccc(Br)cc53)c3cc(-c5ccc6c7ccccc7n(CC)c6c5)ccc3-4)cc21
InChIInChI=1S/C53H36Br2N2/c1-3-56-49-11-7-5-9-41(49)43-21-15-33(27-51(43)56)31-13-19-37-38-20-14-32(34-16-22-44-42-10-6-8-12-50(42)57(4-2)52(44)28-34)26-46(38)53(45(37)25-31)47-29-35(54)17-23-39(47)40-24-18-36(55)30-48(40)53/h5-30H,3-4H2,1-2H3
InChIKeyIXZUPZPGDRTCHZ-UHFFFAOYSA-N
XLogP15.14
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.69
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole?
The IUPAC name of 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole (CID 155664918) is 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole.
What is the SMILES notation for 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole?
The canonical SMILES for 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole is CCn1c2ccccc2c2ccc(-c3ccc4c(c3)C3(c5cc(Br)ccc5-c5ccc(Br)cc53)c3cc(-c5ccc6c7ccccc7n(CC)c6c5)ccc3-4)cc21.
What is the InChIKey of 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole?
The InChIKey is IXZUPZPGDRTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36Br2N2/c1-3-56-49-11-7-5-9-41(49)43-21-15-33(27-51(43)56)31-13-19-37-38-20-14-32(34-16-22-44-42-10-6-8-12-50(42)57(4-2)52(44)28-34)26-46(38)53(45(37)25-31)47-29-35(54)17-23-39(47)40-24-18-36(55)30-48(40)53/h5-30H,3-4H2,1-2H3.
What are the key properties of 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole?
2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole has a molecular weight of 860.69 g/mol, XLogP of 15.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7'-dibromo-7-(9-ethylcarbazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-9-ethylcarbazole is sourced from PubChem (CID 155664918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).