2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline

C37H21BrN2 — CID 90335743

IUPAC2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline
SMILESBrc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc21
InChIInChI=1S/C37H21BrN2/c38-25-15-17-29-27-8-2-4-10-31(27)37(33(29)21-25)30-9-3-1-7-26(30)28-16-13-24(20-32(28)37)34-18-14-23-12-11-22-6-5-19-39-35(22)36(23)40-34/h1-21H
InChIKeyFKPRUTQXZKCXLP-UHFFFAOYSA-N
MW573.49 g/mol
LogP9.56
Rot. Bonds1

About 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline

2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline (PubChem CID 90335743) has the molecular formula C37H21BrN2 and a molecular weight of 573.49 g/mol. Its IUPAC name is 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline
PubChem CID90335743
Molecular FormulaC37H21BrN2
Molecular Weight573.49 g/mol
Exact Mass572.09
IUPAC Name2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline
SMILESBrc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc21
InChIInChI=1S/C37H21BrN2/c38-25-15-17-29-27-8-2-4-10-31(27)37(33(29)21-25)30-9-3-1-7-26(30)28-16-13-24(20-32(28)37)34-18-14-23-12-11-22-6-5-19-39-35(22)36(23)40-34/h1-21H
InChIKeyFKPRUTQXZKCXLP-UHFFFAOYSA-N
XLogP9.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3S,7R,15S)-3,7-dimethyl-8-(6-methylheptan-2-yl)-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
CID 134848476
4,7-Bis(4-bromophenyl)-1,10-phenanthroline
CID 18759610
4,7-Bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
CID 21030437
2-[4-[2,7-Difluoro-9-[4-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574229
2-[3-[2,7-Difluoro-9-[3-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574325
CID 59838812
CID 59838812
3,8-Bis(7-fluoro-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 85957663
2-Fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline
CID 134167843
2-(4-Fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline
CID 134167845
2-[3-(4-Fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 142588796
5,10-Dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline
CID 145072708
10-Bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160913415

Frequently Asked Questions

What is the IUPAC name of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline?
The IUPAC name of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline (CID 90335743) is 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline is Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc21.
What is the InChIKey of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline?
The InChIKey is FKPRUTQXZKCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BrN2/c38-25-15-17-29-27-8-2-4-10-31(27)37(33(29)21-25)30-9-3-1-7-26(30)28-16-13-24(20-32(28)37)34-18-14-23-12-11-22-6-5-19-39-35(22)36(23)40-34/h1-21H.
What are the key properties of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline?
2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline has a molecular weight of 573.49 g/mol, XLogP of 9.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 90335743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).