9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine

C64H42N2S2 — CID 167120578

IUPAC9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine
SMILESC=C1c2c(/C=C\C)cccc2-c2ccccc2C12c1ccccc1Sc1ccc(N(c3ccc4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c3)c3cccc4ccccc34)cc12
InChIInChI=1S/C64H42N2S2/c1-3-16-42-19-14-24-52-47-21-6-9-25-53(47)64(40(2)63(42)52)54-26-10-13-30-60(54)68-61-36-33-43(37-55(61)64)65(56-28-15-18-41-17-4-5-20-46(41)56)44-31-34-49-48-22-7-11-27-57(48)66(58(49)38-44)45-32-35-51-50-23-8-12-29-59(50)67-62(51)39-45/h3-39H,2H2,1H3/b16-3-
InChIKeyZUNWJKSHIAGUFS-XFQLMFQHSA-N
MW903.19 g/mol
LogP18.30
Rot. Bonds5

About 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine

9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine (PubChem CID 167120578) has the molecular formula C64H42N2S2 and a molecular weight of 903.19 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine.

Molecular Properties

Compound Name9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine
PubChem CID167120578
Molecular FormulaC64H42N2S2
Molecular Weight903.19 g/mol
Exact Mass902.28
IUPAC Name9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine
SMILESC=C1c2c(/C=C\C)cccc2-c2ccccc2C12c1ccccc1Sc1ccc(N(c3ccc4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c3)c3cccc4ccccc34)cc12
InChIInChI=1S/C64H42N2S2/c1-3-16-42-19-14-24-52-47-21-6-9-25-53(47)64(40(2)63(42)52)54-26-10-13-30-60(54)68-61-36-33-43(37-55(61)64)65(56-28-15-18-41-17-4-5-20-46(41)56)44-31-34-49-48-22-7-11-27-57(48)66(58(49)38-44)45-32-35-51-50-23-8-12-29-59(50)67-62(51)39-45/h3-39H,2H2,1H3/b16-3-
InChIKeyZUNWJKSHIAGUFS-XFQLMFQHSA-N
XLogP18.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.19
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164793872
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 164794886
N-dibenzofuran-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine;9-dibenzofuran-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine;9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine
CID 165064213
9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylcarbazol-2-amine
CID 164732018
9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794005
N-dibenzothiophen-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794564
N-dibenzothiophen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;9-dibenzothiophen-3-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165048712
N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-ylcarbazol-2-amine;9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-ylcarbazol-2-amine;9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-ylcarbazol-2-amine;9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-ylcarbazol-2-amine
CID 165082920
N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164794575
N-dibenzothiophen-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794241
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794703

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine?
The IUPAC name of 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine (CID 167120578) is 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine.
What is the SMILES notation for 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine?
The canonical SMILES for 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine is C=C1c2c(/C=C\C)cccc2-c2ccccc2C12c1ccccc1Sc1ccc(N(c3ccc4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c3)c3cccc4ccccc34)cc12.
What is the InChIKey of 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine?
The InChIKey is ZUNWJKSHIAGUFS-XFQLMFQHSA-N. The full InChI is InChI=1S/C64H42N2S2/c1-3-16-42-19-14-24-52-47-21-6-9-25-53(47)64(40(2)63(42)52)54-26-10-13-30-60(54)68-61-36-33-43(37-55(61)64)65(56-28-15-18-41-17-4-5-20-46(41)56)44-31-34-49-48-22-7-11-27-57(48)66(58(49)38-44)45-32-35-51-50-23-8-12-29-59(50)67-62(51)39-45/h3-39H,2H2,1H3/b16-3-.
What are the key properties of 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine?
9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine has a molecular weight of 903.19 g/mol, XLogP of 18.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-3-yl-N-[10-methylidene-1-[(Z)-prop-1-enyl]spiro[phenanthrene-9,9'-thioxanthene]-2'-yl]-N-naphthalen-1-ylcarbazol-2-amine is sourced from PubChem (CID 167120578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).