5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline

C47H28N2 — CID 155460544

IUPAC5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C47H28N2/c1-3-16-40-34(12-1)35-13-2-4-17-41(35)47(40)42-18-6-10-31-9-5-14-37(44(31)42)36-24-23-32(28-43(36)47)29-19-21-30(22-20-29)39-27-33-11-7-25-48-45(33)46-38(39)15-8-26-49-46/h1-28H
InChIKeyHRWYEGHVRQVUDG-UHFFFAOYSA-N
MW620.76 g/mol
LogP11.61
Rot. Bonds2

About 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline

5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline (PubChem CID 155460544) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
PubChem CID155460544
Molecular FormulaC47H28N2
Molecular Weight620.76 g/mol
Exact Mass620.23
IUPAC Name5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C47H28N2/c1-3-16-40-34(12-1)35-13-2-4-17-41(35)47(40)42-18-6-10-31-9-5-14-37(44(31)42)36-24-23-32(28-43(36)47)29-19-21-30(22-20-29)39-27-33-11-7-25-48-45(33)46-38(39)15-8-26-49-46/h1-28H
InChIKeyHRWYEGHVRQVUDG-UHFFFAOYSA-N
XLogP11.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 511.61
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

2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485110
3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
CID 139522946
2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 121308429
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485112
2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485109
4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,10-phenanthroline
CID 155460674
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
2-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylphenyl)pyridine
CID 155460562

Frequently Asked Questions

What is the IUPAC name of 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline (CID 155460544) is 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2-c2cccc3cccc1c23.
What is the InChIKey of 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline?
The InChIKey is HRWYEGHVRQVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2/c1-3-16-40-34(12-1)35-13-2-4-17-41(35)47(40)42-18-6-10-31-9-5-14-37(44(31)42)36-24-23-32(28-43(36)47)29-19-21-30(22-20-29)39-27-33-11-7-25-48-45(33)46-38(39)15-8-26-49-46/h1-28H.
What are the key properties of 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline?
5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline has a molecular weight of 620.76 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 155460544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).