11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine

C52H33NOS — CID 177130752

IUPAC11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
SMILES[2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cccc3c2ccc2oc4cccc(-c5cccc6c5sc5ccccc56)c4c23)cc([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C52H33NOS/c1-3-12-34(13-4-1)36-24-28-38(29-25-36)53(39-30-26-37(27-31-39)35-14-5-2-6-15-35)46-21-10-17-42-40(46)32-33-48-50(42)51-43(18-11-22-47(51)54-48)45-20-9-19-44-41-16-7-8-23-49(41)55-52(44)45/h1-33H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,24D,25D,26D,27D
InChIKeyHKACOUOFUPGKBM-WPTDZYPQSA-N
MW733.99 g/mol
LogP15.58
Rot. Bonds6

About 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine

11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine (PubChem CID 177130752) has the molecular formula C52H33NOS and a molecular weight of 733.99 g/mol. Its IUPAC name is 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine.

Molecular Properties

Compound Name11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
PubChem CID177130752
Molecular FormulaC52H33NOS
Molecular Weight733.99 g/mol
Exact Mass733.32
IUPAC Name11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
SMILES[2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cccc3c2ccc2oc4cccc(-c5cccc6c5sc5ccccc56)c4c23)cc([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C52H33NOS/c1-3-12-34(13-4-1)36-24-28-38(29-25-36)53(39-30-26-37(27-31-39)35-14-5-2-6-15-35)46-21-10-17-42-40(46)32-33-48-50(42)51-43(18-11-22-47(51)54-48)45-20-9-19-44-41-16-7-8-23-49(41)55-52(44)45/h1-33H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,24D,25D,26D,27D
InChIKeyHKACOUOFUPGKBM-WPTDZYPQSA-N
XLogP15.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.99
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine with MolForge

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Related Compounds

4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 164973324
2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769771
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155187031
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164990906
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170032627
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 170536229
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-(4-dibenzofuran-3-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)naphthalen-1-amine
CID 167326001
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-2-amine
CID 170300504
N-(4-dibenzothiophen-4-ylphenyl)-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 167397298

Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine?
The IUPAC name of 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine (CID 177130752) is 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine.
What is the SMILES notation for 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine?
The canonical SMILES for 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine is [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cccc3c2ccc2oc4cccc(-c5cccc6c5sc5ccccc56)c4c23)cc([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].
What is the InChIKey of 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine?
The InChIKey is HKACOUOFUPGKBM-WPTDZYPQSA-N. The full InChI is InChI=1S/C52H33NOS/c1-3-12-34(13-4-1)36-24-28-38(29-25-36)53(39-30-26-37(27-31-39)35-14-5-2-6-15-35)46-21-10-17-42-40(46)32-33-48-50(42)51-43(18-11-22-47(51)54-48)45-20-9-19-44-41-16-7-8-23-49(41)55-52(44)45/h1-33H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,24D,25D,26D,27D.
What are the key properties of 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine?
11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine has a molecular weight of 733.99 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine is sourced from PubChem (CID 177130752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).