2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine

C49H33NOS — CID 171588882

IUPAC2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c2c(oc3ccc(-c4cccc5ccccc45)cc32)c1[2H]
InChIInChI=1S/C49H33NOS/c1-49(2)39-18-7-5-15-35(39)36-26-25-32(29-40(36)49)50(42-20-11-23-46-48(42)37-16-6-8-22-45(37)52-46)41-19-10-21-44-47(41)38-28-31(24-27-43(38)51-44)34-17-9-13-30-12-3-4-14-33(30)34/h3-29H,1-2H3/i6D,8D,10D,16D,19D,21D,22D
InChIKeyHQQZGEXZHULQCP-LFTFQZQUSA-N
MW690.92 g/mol
LogP14.55
Rot. Bonds4

About 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine

2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine (PubChem CID 171588882) has the molecular formula C49H33NOS and a molecular weight of 690.92 g/mol. Its IUPAC name is 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine.

Molecular Properties

Compound Name2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine
PubChem CID171588882
Molecular FormulaC49H33NOS
Molecular Weight690.92 g/mol
Exact Mass690.27
IUPAC Name2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c2c(oc3ccc(-c4cccc5ccccc45)cc32)c1[2H]
InChIInChI=1S/C49H33NOS/c1-49(2)39-18-7-5-15-35(39)36-26-25-32(29-40(36)49)50(42-20-11-23-46-48(42)37-16-6-8-22-45(37)52-46)41-19-10-21-44-47(41)38-28-31(24-27-43(38)51-44)34-17-9-13-30-12-3-4-14-33(30)34/h3-29H,1-2H3/i6D,8D,10D,16D,19D,21D,22D
InChIKeyHQQZGEXZHULQCP-LFTFQZQUSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine with MolForge

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Related Compounds

4,6-di(dibenzofuran-2-yl)-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-amine
CID 171727185
N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)-5-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170301437
N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171452884
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-amine
CID 176607735
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-2-amine
CID 71126693
N-(4-dibenzofuran-1-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 170542002
N-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 121321626
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)fluoren-2-amine
CID 170035031
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethyl-7-naphthalen-1-yl-N-(2-phenylphenyl)fluoren-2-amine
CID 121321549
N-(9,9-dimethylfluoren-2-yl)-1-naphthalen-1-yl-N-(2-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 177281319
N-(2-dibenzofuran-2-yl-3-phenanthren-9-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 177274472
N-(9,9-dimethylfluoren-2-yl)-N-[2-[4-[6-[4-[N-(9,9-dimethylfluoren-2-yl)-2-[4-[9-[4-(N-(9,9-dimethylfluoren-2-yl)-2-naphtho[1,2-b][1]benzofuran-7-ylanilino)phenyl]dibenzofuran-4-yl]naphtho[1,2-b][1]benzofuran-7-yl]anilino]phenyl]dibenzofuran-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]phenyl]dibenzothiophen-3-amine
CID 166939747

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine?
The IUPAC name of 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine (CID 171588882) is 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine.
What is the SMILES notation for 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine?
The canonical SMILES for 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine is [2H]c1c([2H])c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c2c(oc3ccc(-c4cccc5ccccc45)cc32)c1[2H].
What is the InChIKey of 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine?
The InChIKey is HQQZGEXZHULQCP-LFTFQZQUSA-N. The full InChI is InChI=1S/C49H33NOS/c1-49(2)39-18-7-5-15-35(39)36-26-25-32(29-40(36)49)50(42-20-11-23-46-48(42)37-16-6-8-22-45(37)52-46)41-19-10-21-44-47(41)38-28-31(24-27-43(38)51-44)34-17-9-13-30-12-3-4-14-33(30)34/h3-29H,1-2H3/i6D,8D,10D,16D,19D,21D,22D.
What are the key properties of 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine?
2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine has a molecular weight of 690.92 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trideuterio-N-(9,9-dimethylfluoren-2-yl)-8-naphthalen-1-yl-N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)dibenzofuran-1-amine is sourced from PubChem (CID 171588882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).