N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine

C68H42N2O — CID 171588958

IUPACN-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3N4c3ccccc3)c3cccc4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c([2H])c1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C68H42N2O/c1-2-19-43(20-3-1)70-61-33-16-15-32-59(61)68(55-29-12-6-23-48(55)49-24-7-13-30-56(49)68)60-42-45(38-40-62(60)70)69(63-34-18-36-65-66(63)51-26-9-17-35-64(51)71-65)44-37-39-58-52(41-44)50-25-8-14-31-57(50)67(58)53-27-10-4-21-46(53)47-22-5-11-28-54(47)67/h1-42H/i8D,9D,14D,17D,25D,26D,31D,35D,37D,39D,41D
InChIKeyNTXFSGZMJQKBQD-WAVWWIHASA-N
MW914.16 g/mol
LogP17.55
Rot. Bonds4

About N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine

N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine (PubChem CID 171588958) has the molecular formula C68H42N2O and a molecular weight of 914.16 g/mol. Its IUPAC name is N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine.

Molecular Properties

Compound NameN-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine
PubChem CID171588958
Molecular FormulaC68H42N2O
Molecular Weight914.16 g/mol
Exact Mass913.40
IUPAC NameN-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3N4c3ccccc3)c3cccc4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c([2H])c1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C68H42N2O/c1-2-19-43(20-3-1)70-61-33-16-15-32-59(61)68(55-29-12-6-23-48(55)49-24-7-13-30-56(49)68)60-42-45(38-40-62(60)70)69(63-34-18-36-65-66(63)51-26-9-17-35-64(51)71-65)44-37-39-58-52(41-44)50-25-8-14-31-57(50)67(58)53-27-10-4-21-46(53)47-22-5-11-28-54(47)67/h1-42H/i8D,9D,14D,17D,25D,26D,31D,35D,37D,39D,41D
InChIKeyNTXFSGZMJQKBQD-WAVWWIHASA-N
XLogP17.55
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.16
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine with MolForge

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Related Compounds

1-N,8-N,8-N-triphenyl-1-N-(10-phenylspiro[acridine-9,9'-fluorene]-3-yl)dibenzofuran-1,8-diamine
CID 155483433
N-dibenzofuran-1-yl-9-phenyl-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)carbazol-2-amine
CID 164975470
N-(2-dibenzofuran-4-ylphenyl)-10-phenyl-N-[2-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 135166676
N-(2-dibenzofuran-4-ylphenyl)-10-phenyl-N-[2-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 135166630
N,10-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 135168805
N-dibenzofuran-2-yl-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-4'-amine
CID 155240558
N-[2-(2-naphthalen-1-ylphenyl)phenyl]-10-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 135166724
N-dibenzofuran-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-9-phenylcarbazol-3-amine
CID 165020402
2-N,2-N,8-N-triphenyl-8-N-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)dibenzofuran-2,8-diamine
CID 155483177
6-N,6-N-dinaphthalen-2-yl-4-N-phenyl-4-N-(10-phenylspiro[acridine-9,9'-fluorene]-3-yl)dibenzofuran-4,6-diamine
CID 155483246
2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine
CID 177095708
N-(9,9-diphenylfluoren-2-yl)-10-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 135168927

Frequently Asked Questions

What is the IUPAC name of N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine?
The IUPAC name of N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine (CID 171588958) is N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine.
What is the SMILES notation for N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine?
The canonical SMILES for N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3N4c3ccccc3)c3cccc4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c([2H])c1C21c2ccccc2-c2ccccc21.
What is the InChIKey of N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine?
The InChIKey is NTXFSGZMJQKBQD-WAVWWIHASA-N. The full InChI is InChI=1S/C68H42N2O/c1-2-19-43(20-3-1)70-61-33-16-15-32-59(61)68(55-29-12-6-23-48(55)49-24-7-13-30-56(49)68)60-42-45(38-40-62(60)70)69(63-34-18-36-65-66(63)51-26-9-17-35-64(51)71-65)44-37-39-58-52(41-44)50-25-8-14-31-57(50)67(58)53-27-10-4-21-46(53)47-22-5-11-28-54(47)67/h1-42H/i8D,9D,14D,17D,25D,26D,31D,35D,37D,39D,41D.
What are the key properties of N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine?
N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine has a molecular weight of 914.16 g/mol, XLogP of 17.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1',2',4',5',6',7',8'-heptadeuterio-9,9'-spirobi[fluorene]-3'-yl)-10-phenyl-N-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)spiro[acridine-9,9'-fluorene]-2-amine is sourced from PubChem (CID 171588958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).