2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C48H29N7 — CID 58233362

IUPAC2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc(-c5ccccn5)cn4)n3)nc2)nc1
InChIInChI=1S/C48H29N7/c1-4-14-37-33(11-1)34-12-2-5-15-38(34)48(37)39-16-6-3-13-35(39)36-22-19-30(27-40(36)48)45-53-46(43-23-20-31(28-51-43)41-17-7-9-25-49-41)55-47(54-45)44-24-21-32(29-52-44)42-18-8-10-26-50-42/h1-29H
InChIKeyBSPIPAJWMMKZPB-UHFFFAOYSA-N
MW703.81 g/mol
LogP10.13
Rot. Bonds5

About 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 58233362) has the molecular formula C48H29N7 and a molecular weight of 703.81 g/mol. Its IUPAC name is 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID58233362
Molecular FormulaC48H29N7
Molecular Weight703.81 g/mol
Exact Mass703.25
IUPAC Name2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc(-c5ccccn5)cn4)n3)nc2)nc1
InChIInChI=1S/C48H29N7/c1-4-14-37-33(11-1)34-12-2-5-15-38(34)48(37)39-16-6-3-13-35(39)36-22-19-30(27-40(36)48)45-53-46(43-23-20-31(28-51-43)41-17-7-9-25-49-41)55-47(54-45)44-24-21-32(29-52-44)42-18-8-10-26-50-42/h1-29H
InChIKeyBSPIPAJWMMKZPB-UHFFFAOYSA-N
XLogP10.13
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.81
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 58233362) is 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc(-c5ccccn5)cn4)n3)nc2)nc1.
What is the InChIKey of 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is BSPIPAJWMMKZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N7/c1-4-14-37-33(11-1)34-12-2-5-15-38(34)48(37)39-16-6-3-13-35(39)36-22-19-30(27-40(36)48)45-53-46(43-23-20-31(28-51-43)41-17-7-9-25-49-41)55-47(54-45)44-24-21-32(29-52-44)42-18-8-10-26-50-42/h1-29H.
What are the key properties of 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 703.81 g/mol, XLogP of 10.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(5-pyridin-2-yl-2-pyridinyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 58233362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).