5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol

C138H99N9O4 — CID 88895150

IUPAC5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol
SMILESCC1(C)CC2(CC(C)(C)c3cc(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)c(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)cc32)c2cc(O)c(Oc3ccc(-c4cccc(-c5cc(-c6cccc(-c7cccnc7)c6)cc(-c6cccc(-c7cccnc7)c6)c5)c4)cn3)cc21
InChIInChI=1S/C138H99N9O4/c1-136(2)87-138(127-74-129(148)130(75-125(127)136)149-133-47-44-113(84-145-133)95-26-11-35-104(62-95)122-68-116(98-29-5-20-89(56-98)107-38-14-50-139-78-107)65-117(69-122)99-30-6-21-90(57-99)108-39-15-51-140-79-108)88-137(3,4)126-76-131(150-134-48-45-114(85-146-134)96-27-12-36-105(63-96)123-70-118(100-31-7-22-91(58-100)109-40-16-52-141-80-109)66-119(71-123)101-32-8-23-92(59-101)110-41-17-53-142-81-110)132(77-128(126)138)151-135-49-46-115(86-147-135)97-28-13-37-106(64-97)124-72-120(102-33-9-24-93(60-102)111-42-18-54-143-82-111)67-121(73-124)103-34-10-25-94(61-103)112-43-19-55-144-83-112/h5-86,148H,87-88H2,1-4H3
InChIKeyXSNBIMCFLFFSEN-UHFFFAOYSA-N
MW1947.37 g/mol
LogP34.98
Rot. Bonds24

About 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol

5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol (PubChem CID 88895150) has the molecular formula C138H99N9O4 and a molecular weight of 1947.37 g/mol. Its IUPAC name is 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol.

Molecular Properties

Compound Name5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol
PubChem CID88895150
Molecular FormulaC138H99N9O4
Molecular Weight1947.37 g/mol
Exact Mass1945.78
IUPAC Name5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol
SMILESCC1(C)CC2(CC(C)(C)c3cc(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)c(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)cc32)c2cc(O)c(Oc3ccc(-c4cccc(-c5cc(-c6cccc(-c7cccnc7)c6)cc(-c6cccc(-c7cccnc7)c6)c5)c4)cn3)cc21
InChIInChI=1S/C138H99N9O4/c1-136(2)87-138(127-74-129(148)130(75-125(127)136)149-133-47-44-113(84-145-133)95-26-11-35-104(62-95)122-68-116(98-29-5-20-89(56-98)107-38-14-50-139-78-107)65-117(69-122)99-30-6-21-90(57-99)108-39-15-51-140-79-108)88-137(3,4)126-76-131(150-134-48-45-114(85-146-134)96-27-12-36-105(63-96)123-70-118(100-31-7-22-91(58-100)109-40-16-52-141-80-109)66-119(71-123)101-32-8-23-92(59-101)110-41-17-53-142-81-110)132(77-128(126)138)151-135-49-46-115(86-147-135)97-28-13-37-106(64-97)124-72-120(102-33-9-24-93(60-102)111-42-18-54-143-82-111)67-121(73-124)103-34-10-25-94(61-103)112-43-19-55-144-83-112/h5-86,148H,87-88H2,1-4H3
InChIKeyXSNBIMCFLFFSEN-UHFFFAOYSA-N
XLogP34.98
TPSA163.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.37
LogP ≤ 534.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol?
The IUPAC name of 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol (CID 88895150) is 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol.
What is the SMILES notation for 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol?
The canonical SMILES for 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol is CC1(C)CC2(CC(C)(C)c3cc(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)c(Oc4ccc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)cc(-c7cccc(-c8cccnc8)c7)c6)c5)cn4)cc32)c2cc(O)c(Oc3ccc(-c4cccc(-c5cc(-c6cccc(-c7cccnc7)c6)cc(-c6cccc(-c7cccnc7)c6)c5)c4)cn3)cc21.
What is the InChIKey of 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol?
The InChIKey is XSNBIMCFLFFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H99N9O4/c1-136(2)87-138(127-74-129(148)130(75-125(127)136)149-133-47-44-113(84-145-133)95-26-11-35-104(62-95)122-68-116(98-29-5-20-89(56-98)107-38-14-50-139-78-107)65-117(69-122)99-30-6-21-90(57-99)108-39-15-51-140-79-108)88-137(3,4)126-76-131(150-134-48-45-114(85-146-134)96-27-12-36-105(63-96)123-70-118(100-31-7-22-91(58-100)109-40-16-52-141-80-109)66-119(71-123)101-32-8-23-92(59-101)110-41-17-53-142-81-110)132(77-128(126)138)151-135-49-46-115(86-147-135)97-28-13-37-106(64-97)124-72-120(102-33-9-24-93(60-102)111-42-18-54-143-82-111)67-121(73-124)103-34-10-25-94(61-103)112-43-19-55-144-83-112/h5-86,148H,87-88H2,1-4H3.
What are the key properties of 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol?
5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol has a molecular weight of 1947.37 g/mol, XLogP of 34.98, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5',6,6'-tris[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-ol is sourced from PubChem (CID 88895150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).