2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline

C29H21N3 — CID 58803381

IUPAC2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc21
InChIInChI=1S/C29H21N3/c1-29(2)23-10-4-3-7-18(23)19-12-11-17(15-24(19)29)25-16-22-20-8-5-13-30-26(20)21-9-6-14-31-27(21)28(22)32-25/h3-15H,16H2,1-2H3
InChIKeyJGXWFVQULOIANT-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.77
Rot. Bonds1

About 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline

2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline (PubChem CID 58803381) has the molecular formula C29H21N3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline
PubChem CID58803381
Molecular FormulaC29H21N3
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc21
InChIInChI=1S/C29H21N3/c1-29(2)23-10-4-3-7-18(23)19-12-11-17(15-24(19)29)25-16-22-20-8-5-13-30-26(20)21-9-6-14-31-27(21)28(22)32-25/h3-15H,16H2,1-2H3
InChIKeyJGXWFVQULOIANT-UHFFFAOYSA-N
XLogP6.77
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803374
5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491058
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
CID 59195618
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyridine
CID 58881047
8-[6-(4-naphthalen-1-yl-2-pyridinyl)-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyrimidin-4-yl]quinoline
CID 118652370
10-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]benzo[h]quinoline
CID 146301055
3,19-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene
CID 89115162
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
4-(9,9-dimethylfluoren-2-yl)-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319124
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline (CID 58803381) is 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline is CC1(C)c2ccccc2-c2ccc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The InChIKey is JGXWFVQULOIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3/c1-29(2)23-10-4-3-7-18(23)19-12-11-17(15-24(19)29)25-16-22-20-8-5-13-30-26(20)21-9-6-14-31-27(21)28(22)32-25/h3-15H,16H2,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline?
2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline has a molecular weight of 411.51 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline is sourced from PubChem (CID 58803381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).