1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine

C61H37NO2 — CID 168750172

IUPAC1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c3[2H])c21
InChIInChI=1S/C61H37NO2/c1-6-18-52-44(12-1)45-13-2-7-19-53(45)61(52)54-20-8-3-14-46(54)50-17-11-21-55(60(50)61)62(42-30-24-38(25-31-42)40-29-35-58-51(36-40)48-16-5-10-23-57(48)63-58)43-32-26-39(27-33-43)41-28-34-49-47-15-4-9-22-56(47)64-59(49)37-41/h1-37H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D
InChIKeySCNJJWSUULFRNN-IMQBYWBPSA-N
MW853.20 g/mol
LogP16.63
Rot. Bonds5

About 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine

1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine (PubChem CID 168750172) has the molecular formula C61H37NO2 and a molecular weight of 853.20 g/mol. Its IUPAC name is 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine.

Molecular Properties

Compound Name1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
PubChem CID168750172
Molecular FormulaC61H37NO2
Molecular Weight853.20 g/mol
Exact Mass852.51
IUPAC Name1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c3[2H])c21
InChIInChI=1S/C61H37NO2/c1-6-18-52-44(12-1)45-13-2-7-19-53(45)61(52)54-20-8-3-14-46(54)50-17-11-21-55(60(50)61)62(42-30-24-38(25-31-42)40-29-35-58-51(36-40)48-16-5-10-23-57(48)63-58)43-32-26-39(27-33-43)41-28-34-49-47-15-4-9-22-56(47)64-59(49)37-41/h1-37H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D
InChIKeySCNJJWSUULFRNN-IMQBYWBPSA-N
XLogP16.63
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.20
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine with MolForge

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Related Compounds

1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 168749976
1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 176725660
2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline
CID 167402524
2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
CID 171588942
1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine
CID 171588971
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406280
1,2,4,6,7,9-hexadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405899
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-1-yl]anthracen-9-yl]dibenzofuran
CID 155625161
2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
CID 176824551
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739234
1,2,3,4,6,7,9,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N,8-bis(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 167402406
1,2,4,6,7,9-hexadeuterio-3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405359

Frequently Asked Questions

What is the IUPAC name of 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The IUPAC name of 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine (CID 168750172) is 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine.
What is the SMILES notation for 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The canonical SMILES for 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c3[2H])c21.
What is the InChIKey of 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The InChIKey is SCNJJWSUULFRNN-IMQBYWBPSA-N. The full InChI is InChI=1S/C61H37NO2/c1-6-18-52-44(12-1)45-13-2-7-19-53(45)61(52)54-20-8-3-14-46(54)50-17-11-21-55(60(50)61)62(42-30-24-38(25-31-42)40-29-35-58-51(36-40)48-16-5-10-23-57(48)63-58)43-32-26-39(27-33-43)41-28-34-49-47-15-4-9-22-56(47)64-59(49)37-41/h1-37H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D.
What are the key properties of 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine has a molecular weight of 853.20 g/mol, XLogP of 16.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine is sourced from PubChem (CID 168750172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).