2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine

C49H31NO — CID 177095708

IUPAC2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccccc4)c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4)c32)c1[2H]
InChIInChI=1S/C49H31NO/c1-2-16-33(17-3-1)50(44-28-14-30-46-48(44)39-22-7-11-29-45(39)51-46)34-18-12-15-32(31-34)35-23-13-27-43-47(35)38-21-6-10-26-42(38)49(43)40-24-8-4-19-36(40)37-20-5-9-25-41(37)49/h1-31H/i7D,11D,14D,22D,28D,29D,30D
InChIKeyXRYHSVZCWKFTKI-BNZCLNPHSA-N
MW656.84 g/mol
LogP13.07
Rot. Bonds4

About 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine

2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine (PubChem CID 177095708) has the molecular formula C49H31NO and a molecular weight of 656.84 g/mol. Its IUPAC name is 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine.

Molecular Properties

Compound Name2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine
PubChem CID177095708
Molecular FormulaC49H31NO
Molecular Weight656.84 g/mol
Exact Mass656.28
IUPAC Name2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccccc4)c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4)c32)c1[2H]
InChIInChI=1S/C49H31NO/c1-2-16-33(17-3-1)50(44-28-14-30-46-48(44)39-22-7-11-29-45(39)51-46)34-18-12-15-32(31-34)35-23-13-27-43-47(35)38-21-6-10-26-42(38)49(43)40-24-8-4-19-36(40)37-20-5-9-25-41(37)49/h1-31H/i7D,11D,14D,22D,28D,29D,30D
InChIKeyXRYHSVZCWKFTKI-BNZCLNPHSA-N
XLogP13.07
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-N-[3-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzofuran-1-amine
CID 156524645
2,3,4,6,7,8,9-heptadeuterio-N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 171589084
N-(3-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129267119
CID 118153657
CID 118153657
N-(3-dibenzofuran-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167176749
N-(4-phenylphenyl)-N-[4'-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]dibenzofuran-3-amine
CID 139352149
N-[4-(4-phenylphenyl)phenyl]-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 138476259
N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-3-amine
CID 168771578
N,5-bis(3-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[1,2-b][1]benzofuran-7-amine
CID 155423727
9-dibenzofuran-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-3-N-(2-phenylphenyl)fluorene-3,6-diamine
CID 156687341
N-(4-dibenzofuran-4-ylphenyl)-2-fluoranthen-3-yl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline
CID 142340770
N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yldibenzofuran-2-amine
CID 130263998

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine?
The IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine (CID 177095708) is 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine.
What is the SMILES notation for 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine?
The canonical SMILES for 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccccc4)c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4)c32)c1[2H].
What is the InChIKey of 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine?
The InChIKey is XRYHSVZCWKFTKI-BNZCLNPHSA-N. The full InChI is InChI=1S/C49H31NO/c1-2-16-33(17-3-1)50(44-28-14-30-46-48(44)39-22-7-11-29-45(39)51-46)34-18-12-15-32(31-34)35-23-13-27-43-47(35)38-21-6-10-26-42(38)49(43)40-24-8-4-19-36(40)37-20-5-9-25-41(37)49/h1-31H/i7D,11D,14D,22D,28D,29D,30D.
What are the key properties of 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine?
2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine has a molecular weight of 656.84 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 177095708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).