4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine

C45H28N4 — CID 58085428

IUPAC4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine
SMILESc1cc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-3)c3cc(-c4ccncc4)ccc3-c3ccc(-c4ccncc4)cc32)ccn1
InChIInChI=1S/C45H28N4/c1-5-37-38-6-2-34(30-11-19-47-20-12-30)26-42(38)45(41(37)25-33(1)29-9-17-46-18-10-29)43-27-35(31-13-21-48-22-14-31)3-7-39(43)40-8-4-36(28-44(40)45)32-15-23-49-24-16-32/h1-28H
InChIKeyTYCOVBAVFRJWPA-UHFFFAOYSA-N
MW624.75 g/mol
LogP10.28
Rot. Bonds4

About 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine

4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine (PubChem CID 58085428) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine.

Molecular Properties

Compound Name4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine
PubChem CID58085428
Molecular FormulaC45H28N4
Molecular Weight624.75 g/mol
Exact Mass624.23
IUPAC Name4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine
SMILESc1cc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-3)c3cc(-c4ccncc4)ccc3-c3ccc(-c4ccncc4)cc32)ccn1
InChIInChI=1S/C45H28N4/c1-5-37-38-6-2-34(30-11-19-47-20-12-30)26-42(38)45(41(37)25-33(1)29-9-17-46-18-10-29)43-27-35(31-13-21-48-22-14-31)3-7-39(43)40-8-4-36(28-44(40)45)32-15-23-49-24-16-32/h1-28H
InChIKeyTYCOVBAVFRJWPA-UHFFFAOYSA-N
XLogP10.28
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine?
The IUPAC name of 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine (CID 58085428) is 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine.
What is the SMILES notation for 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine?
The canonical SMILES for 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine is c1cc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-3)c3cc(-c4ccncc4)ccc3-c3ccc(-c4ccncc4)cc32)ccn1.
What is the InChIKey of 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine?
The InChIKey is TYCOVBAVFRJWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-5-37-38-6-2-34(30-11-19-47-20-12-30)26-42(38)45(41(37)25-33(1)29-9-17-46-18-10-29)43-27-35(31-13-21-48-22-14-31)3-7-39(43)40-8-4-36(28-44(40)45)32-15-23-49-24-16-32/h1-28H.
What are the key properties of 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine?
4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine has a molecular weight of 624.75 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine is sourced from PubChem (CID 58085428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).