2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

C63H51N — CID 169286012

IUPAC2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4-c4ccccc4)cccc32)CCCC1
InChIInChI=1S/C63H51N/c1-2-20-45(21-3-1)52-25-11-13-30-60(52)64(49-36-32-46(33-37-49)51-27-14-23-44-22-8-9-24-50(44)51)61-31-15-29-57-62(61)55-26-10-12-28-56(55)63(57)58-40-47(42-16-4-5-17-42)34-38-53(58)54-39-35-48(41-59(54)63)43-18-6-7-19-43/h1-3,8-15,20-43H,4-7,16-19H2/i42D,43D
InChIKeyVWSIXZRYXSFHRO-NIHSKKJDSA-N
MW824.12 g/mol
LogP17.30
Rot. Bonds7

About 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 169286012) has the molecular formula C63H51N and a molecular weight of 824.12 g/mol. Its IUPAC name is 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound Name2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
PubChem CID169286012
Molecular FormulaC63H51N
Molecular Weight824.12 g/mol
Exact Mass823.41
IUPAC Name2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4-c4ccccc4)cccc32)CCCC1
InChIInChI=1S/C63H51N/c1-2-20-45(21-3-1)52-25-11-13-30-60(52)64(49-36-32-46(33-37-49)51-27-14-23-44-22-8-9-24-50(44)51)61-31-15-29-57-62(61)55-26-10-12-28-56(55)63(57)58-40-47(42-16-4-5-17-42)34-38-53(58)54-39-35-48(41-59(54)63)43-18-6-7-19-43/h1-3,8-15,20-43H,4-7,16-19H2/i42D,43D
InChIKeyVWSIXZRYXSFHRO-NIHSKKJDSA-N
XLogP17.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.12
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2',7'-bis(1-deuteriocyclopentyl)-9,9'-spirobi[fluorene]-4-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 169286052
2',7'-bis(4-deuteriooxan-4-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 169286020
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-4'-amine
CID 170117389
N-[2-(4-naphthalen-1-ylphenyl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169019810
N-(4-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355192
2'-[4-(N-phenylanilino)phenyl]-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 140915456
N-(3-carbazol-9-ylphenyl)-2',7'-bis(1-deuteriocyclohexyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 169286110
9,9-dinaphthalen-1-yl-N,N-bis(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 169019816
N-(4-naphthalen-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-(2-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 159418135
N-(4-naphthalen-1-ylphenyl)-4,6-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine
CID 172544875
9,9-dimethyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169020491
N-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 139355095

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 169286012) is 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is [2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CCCC5)ccc4-3)c3ccccc3-c3c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4-c4ccccc4)cccc32)CCCC1.
What is the InChIKey of 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is VWSIXZRYXSFHRO-NIHSKKJDSA-N. The full InChI is InChI=1S/C63H51N/c1-2-20-45(21-3-1)52-25-11-13-30-60(52)64(49-36-32-46(33-37-49)51-27-14-23-44-22-8-9-24-50(44)51)61-31-15-29-57-62(61)55-26-10-12-28-56(55)63(57)58-40-47(42-16-4-5-17-42)34-38-53(58)54-39-35-48(41-59(54)63)43-18-6-7-19-43/h1-3,8-15,20-43H,4-7,16-19H2/i42D,43D.
What are the key properties of 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?
2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 824.12 g/mol, XLogP of 17.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 169286012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).