N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine

C64H45NS2 — CID 166958511

IUPACN-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine
SMILESc1ccc(CCC(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5ccc6c(c5)Sc5cc(-c7ccccc7)ccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C64H45NS2/c1-5-18-43(19-6-1)32-36-50(45-22-9-3-10-23-45)47-34-39-60-54(40-47)53-28-17-31-59(63(53)67-60)65(48-24-11-4-12-25-48)49-35-38-58-62(42-49)66-61-41-46(44-20-7-2-8-21-44)33-37-57(61)64(58)55-29-15-13-26-51(55)52-27-14-16-30-56(52)64/h1-31,33-35,37-42,50H,32,36H2
InChIKeyROXKAOKTCZHGRZ-UHFFFAOYSA-N
MW892.21 g/mol
LogP17.78
Rot. Bonds9

About N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine

N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine (PubChem CID 166958511) has the molecular formula C64H45NS2 and a molecular weight of 892.21 g/mol. Its IUPAC name is N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine
PubChem CID166958511
Molecular FormulaC64H45NS2
Molecular Weight892.21 g/mol
Exact Mass891.30
IUPAC NameN-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine
SMILESc1ccc(CCC(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5ccc6c(c5)Sc5cc(-c7ccccc7)ccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C64H45NS2/c1-5-18-43(19-6-1)32-36-50(45-22-9-3-10-23-45)47-34-39-60-54(40-47)53-28-17-31-59(63(53)67-60)65(48-24-11-4-12-25-48)49-35-38-58-62(42-49)66-61-41-46(44-20-7-2-8-21-44)33-37-57(61)64(58)55-29-15-13-26-51(55)52-27-14-16-30-56(52)64/h1-31,33-35,37-42,50H,32,36H2
InChIKeyROXKAOKTCZHGRZ-UHFFFAOYSA-N
XLogP17.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.21
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163549331
2-N,2-N-diphenyl-6-N-(6'-phenylspiro[fluorene-9,9'-thioxanthene]-3'-yl)dibenzothiophene-2,6-diamine
CID 166958559
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 168788810
N-dibenzothiophen-4-yl-8-(9-phenylfluoren-9-yl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 163497598
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-phenyl-2-[2-[8-(9-phenylfluoren-9-yl)dibenzothiophen-4-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 163581266
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 166960069
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791741
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N,N-diphenyl-4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylaniline;N,4-diphenyl-N-(4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylphenyl)aniline
CID 158976914

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine?
The IUPAC name of N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine (CID 166958511) is N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine is c1ccc(CCC(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5ccc6c(c5)Sc5cc(-c7ccccc7)ccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1.
What is the InChIKey of N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine?
The InChIKey is ROXKAOKTCZHGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45NS2/c1-5-18-43(19-6-1)32-36-50(45-22-9-3-10-23-45)47-34-39-60-54(40-47)53-28-17-31-59(63(53)67-60)65(48-24-11-4-12-25-48)49-35-38-58-62(42-49)66-61-41-46(44-20-7-2-8-21-44)33-37-57(61)64(58)55-29-15-13-26-51(55)52-27-14-16-30-56(52)64/h1-31,33-35,37-42,50H,32,36H2.
What are the key properties of N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine?
N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine has a molecular weight of 892.21 g/mol, XLogP of 17.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-diphenylpropyl)dibenzothiophen-4-yl]-N,6'-diphenylspiro[fluorene-9,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 166958511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).