6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine

C129H81N3O3S3 — CID 167658609

IUPAC6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)cc23)c([2H])c1[2H].c1ccc(-c2cc(Nc3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc3oc4ccccc4c23)cc1.c1ccc(-c2ccc3oc4c(Nc5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/3C43H27NOS/c1-2-12-27(13-3-1)33-24-29(26-39-42(33)32-16-6-10-20-38(32)45-39)44-28-22-23-41-37(25-28)43(36-19-9-11-21-40(36)46-41)34-17-7-4-14-30(34)31-15-5-8-18-35(31)43;1-2-11-27(12-3-1)30-15-10-16-33-34-25-28(21-23-39(34)45-42(30)33)44-29-22-24-41-38(26-29)43(37-19-8-9-20-40(37)46-41)35-17-6-4-13-31(35)32-14-5-7-18-36(32)43;1-2-11-27(12-3-1)28-21-23-39-33(25-28)32-15-10-19-38(42(32)45-39)44-29-22-24-41-37(26-29)43(36-18-8-9-20-40(36)46-41)34-16-6-4-13-30(34)31-14-5-7-17-35(31)43/h3*1-26,44H/i;1D,2D,3D,11D,12D;
InChIKeyRPYRPSXJFYGFPF-LTDZKAIPSA-N
MW1822.32 g/mol
LogP35.47
Rot. Bonds9

About 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine

6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine (PubChem CID 167658609) has the molecular formula C129H81N3O3S3 and a molecular weight of 1822.32 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine
PubChem CID167658609
Molecular FormulaC129H81N3O3S3
Molecular Weight1822.32 g/mol
Exact Mass1820.58
IUPAC Name6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)cc23)c([2H])c1[2H].c1ccc(-c2cc(Nc3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc3oc4ccccc4c23)cc1.c1ccc(-c2ccc3oc4c(Nc5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/3C43H27NOS/c1-2-12-27(13-3-1)33-24-29(26-39-42(33)32-16-6-10-20-38(32)45-39)44-28-22-23-41-37(25-28)43(36-19-9-11-21-40(36)46-41)34-17-7-4-14-30(34)31-15-5-8-18-35(31)43;1-2-11-27(12-3-1)30-15-10-16-33-34-25-28(21-23-39(34)45-42(30)33)44-29-22-24-41-38(26-29)43(37-19-8-9-20-40(37)46-41)35-17-6-4-13-31(35)32-14-5-7-18-36(32)43;1-2-11-27(12-3-1)28-21-23-39-33(25-28)32-15-10-19-38(42(32)45-39)44-29-22-24-41-37(26-29)43(36-18-8-9-20-40(36)46-41)34-16-6-4-13-30(34)31-14-5-7-17-35(31)43/h3*1-26,44H/i;1D,2D,3D,11D,12D;
InChIKeyRPYRPSXJFYGFPF-LTDZKAIPSA-N
XLogP35.47
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001822.32
LogP ≤ 535.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine with MolForge

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Related Compounds

N-(7'-phenylspiro[fluorene-9,9'-thioxanthene]-3'-yl)dibenzofuran-1-amine
CID 169305108
N-spiro[fluorene-9,9'-thioxanthene]-3'-ylnaphtho[2,3-b][1]benzofuran-4-amine
CID 166959966
6-phenyl-N-(9-phenyldibenzofuran-2-yl)dibenzofuran-4-amine
CID 170320152
8-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-4-amine
CID 172545015
4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 162015927
N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 156683727
N-spiro[fluorene-9,9'-thioxanthene]-2-yldibenzofuran-3-amine
CID 169305210
4-(3-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 129086279
2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 168769976
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
2-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770038

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine?
The IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine (CID 167658609) is 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine.
What is the SMILES notation for 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine?
The canonical SMILES for 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)cc23)c([2H])c1[2H].c1ccc(-c2cc(Nc3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc3oc4ccccc4c23)cc1.c1ccc(-c2ccc3oc4c(Nc5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)cccc4c3c2)cc1.
What is the InChIKey of 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine?
The InChIKey is RPYRPSXJFYGFPF-LTDZKAIPSA-N. The full InChI is InChI=1S/3C43H27NOS/c1-2-12-27(13-3-1)33-24-29(26-39-42(33)32-16-6-10-20-38(32)45-39)44-28-22-23-41-37(25-28)43(36-19-9-11-21-40(36)46-41)34-17-7-4-14-30(34)31-15-5-8-18-35(31)43;1-2-11-27(12-3-1)30-15-10-16-33-34-25-28(21-23-39(34)45-42(30)33)44-29-22-24-41-38(26-29)43(37-19-8-9-20-40(37)46-41)35-17-6-4-13-31(35)32-14-5-7-18-36(32)43;1-2-11-27(12-3-1)28-21-23-39-33(25-28)32-15-10-19-38(42(32)45-39)44-29-22-24-41-37(26-29)43(36-18-8-9-20-40(36)46-41)34-16-6-4-13-30(34)31-14-5-7-17-35(31)43/h3*1-26,44H/i;1D,2D,3D,11D,12D;.
What are the key properties of 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine?
6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine has a molecular weight of 1822.32 g/mol, XLogP of 35.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine is sourced from PubChem (CID 167658609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).