2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

C62H53NO2 — CID 169286020

IUPAC2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCOCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cccc32)CCOCC1
InChIInChI=1S/C62H53NO2/c1-61(2)52-18-9-6-16-47(52)48-28-25-45(39-55(48)61)63(58-21-11-8-15-46(58)42-13-4-3-5-14-42)59-22-12-20-54-60(59)51-17-7-10-19-53(51)62(54)56-37-43(40-29-33-64-34-30-40)23-26-49(56)50-27-24-44(38-57(50)62)41-31-35-65-36-32-41/h3-28,37-41H,29-36H2,1-2H3/i40D,41D
InChIKeyPMANIJAREVMUKD-SXDSJLLZSA-N
MW846.12 g/mol
LogP15.26
Rot. Bonds6

About 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 169286020) has the molecular formula C62H53NO2 and a molecular weight of 846.12 g/mol. Its IUPAC name is 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound Name2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
PubChem CID169286020
Molecular FormulaC62H53NO2
Molecular Weight846.12 g/mol
Exact Mass845.42
IUPAC Name2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCOCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cccc32)CCOCC1
InChIInChI=1S/C62H53NO2/c1-61(2)52-18-9-6-16-47(52)48-28-25-45(39-55(48)61)63(58-21-11-8-15-46(58)42-13-4-3-5-14-42)59-22-12-20-54-60(59)51-17-7-10-19-53(51)62(54)56-37-43(40-29-33-64-34-30-40)23-26-49(56)50-27-24-44(38-57(50)62)41-31-35-65-36-32-41/h3-28,37-41H,29-36H2,1-2H3/i40D,41D
InChIKeyPMANIJAREVMUKD-SXDSJLLZSA-N
XLogP15.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.12
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 169285991
N-(9,9-dimethylfluoren-2-yl)-4'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129258991
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-phenyl-4-N-(2-phenylphenyl)-4-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915496
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2',7'-bis(1,4,4-trimethylcyclohexyl)-9,9'-spirobi[fluorene]-4-amine
CID 169286046
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2',7'-di(spiro[4.4]nonan-3-yl)-9,9'-spirobi[fluorene]-4-amine
CID 169286039
N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 126548400
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 138631295
N-[2',7'-bis(1-deuteriocyclopentyl)-9,9'-spirobi[fluorene]-4-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 169286052
2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 169286012
23,23-dimethyl-N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-amine
CID 155790988
N-(9,9-dimethylfluoren-4-yl)-9,9-diphenyl-N-(2-phenylphenyl)fluoren-2-amine
CID 121285745
N-(9,9-dimethylfluoren-2-yl)-2,5'-diphenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 154588633

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 169286020) is 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is [2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCOCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cccc32)CCOCC1.
What is the InChIKey of 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is PMANIJAREVMUKD-SXDSJLLZSA-N. The full InChI is InChI=1S/C62H53NO2/c1-61(2)52-18-9-6-16-47(52)48-28-25-45(39-55(48)61)63(58-21-11-8-15-46(58)42-13-4-3-5-14-42)59-22-12-20-54-60(59)51-17-7-10-19-53(51)62(54)56-37-43(40-29-33-64-34-30-40)23-26-49(56)50-27-24-44(38-57(50)62)41-31-35-65-36-32-41/h3-28,37-41H,29-36H2,1-2H3/i40D,41D.
What are the key properties of 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 846.12 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 169286020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).