3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine

C77H52N12 — CID 58803447

IUPAC3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine
SMILESCc1ccccc1-n1c(-c2ccc3c(c2)C2(c4cc(-c5nc6cccnc6n5-c5ccccc5C)ccc4-3)c3cc(-c4nc5cccnc5n4-c4ccccc4C)ccc3-c3ccc(-c4nc5cccnc5n4-c4ccccc4C)cc32)nc2cccnc21
InChIInChI=1S/C77H52N12/c1-45-17-5-9-25-65(45)86-69(82-61-21-13-37-78-73(61)86)49-29-33-53-54-34-30-50(70-83-62-22-14-38-79-74(62)87(70)66-26-10-6-18-46(66)2)42-58(54)77(57(53)41-49)59-43-51(71-84-63-23-15-39-80-75(63)88(71)67-27-11-7-19-47(67)3)31-35-55(59)56-36-32-52(44-60(56)77)72-85-64-24-16-40-81-76(64)89(72)68-28-12-8-20-48(68)4/h5-44H,1-4H3
InChIKeyDCDXISYTNLNKLQ-UHFFFAOYSA-N
MW1145.35 g/mol
LogP16.87
Rot. Bonds8

About 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine

3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine (PubChem CID 58803447) has the molecular formula C77H52N12 and a molecular weight of 1145.35 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine
PubChem CID58803447
Molecular FormulaC77H52N12
Molecular Weight1145.35 g/mol
Exact Mass1144.44
IUPAC Name3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine
SMILESCc1ccccc1-n1c(-c2ccc3c(c2)C2(c4cc(-c5nc6cccnc6n5-c5ccccc5C)ccc4-3)c3cc(-c4nc5cccnc5n4-c4ccccc4C)ccc3-c3ccc(-c4nc5cccnc5n4-c4ccccc4C)cc32)nc2cccnc21
InChIInChI=1S/C77H52N12/c1-45-17-5-9-25-65(45)86-69(82-61-21-13-37-78-73(61)86)49-29-33-53-54-34-30-50(70-83-62-22-14-38-79-74(62)87(70)66-26-10-6-18-46(66)2)42-58(54)77(57(53)41-49)59-43-51(71-84-63-23-15-39-80-75(63)88(71)67-27-11-7-19-47(67)3)31-35-55(59)56-36-32-52(44-60(56)77)72-85-64-24-16-40-81-76(64)89(72)68-28-12-8-20-48(68)4/h5-44H,1-4H3
InChIKeyDCDXISYTNLNKLQ-UHFFFAOYSA-N
XLogP16.87
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.35
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine (CID 58803447) is 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine is Cc1ccccc1-n1c(-c2ccc3c(c2)C2(c4cc(-c5nc6cccnc6n5-c5ccccc5C)ccc4-3)c3cc(-c4nc5cccnc5n4-c4ccccc4C)ccc3-c3ccc(-c4nc5cccnc5n4-c4ccccc4C)cc32)nc2cccnc21.
What is the InChIKey of 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine?
The InChIKey is DCDXISYTNLNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H52N12/c1-45-17-5-9-25-65(45)86-69(82-61-21-13-37-78-73(61)86)49-29-33-53-54-34-30-50(70-83-62-22-14-38-79-74(62)87(70)66-26-10-6-18-46(66)2)42-58(54)77(57(53)41-49)59-43-51(71-84-63-23-15-39-80-75(63)88(71)67-27-11-7-19-47(67)3)31-35-55(59)56-36-32-52(44-60(56)77)72-85-64-24-16-40-81-76(64)89(72)68-28-12-8-20-48(68)4/h5-44H,1-4H3.
What are the key properties of 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine?
3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine has a molecular weight of 1145.35 g/mol, XLogP of 16.87, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[2',7,7'-tris[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-9,9'-spirobi[fluorene]-2-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 58803447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).