4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine

C61H38N2S2 — CID 167177170

IUPAC4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(N(c4ccccc4)c4cccc5sc6ccccc6c45)cccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C61H38N2S2/c1-3-18-39(19-4-1)62(54-32-15-26-45-44-23-9-13-33-55(44)65-60(45)54)41-36-37-43-42-22-7-11-27-48(42)61(51(43)38-41)49-28-12-8-24-46(49)58-50(61)29-16-30-52(58)63(40-20-5-2-6-21-40)53-31-17-35-57-59(53)47-25-10-14-34-56(47)64-57/h1-38H
InChIKeyOHVARNOVWSJVRY-UHFFFAOYSA-N
MW863.12 g/mol
LogP17.71
Rot. Bonds6

About 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine

4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine (PubChem CID 167177170) has the molecular formula C61H38N2S2 and a molecular weight of 863.12 g/mol. Its IUPAC name is 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine.

Molecular Properties

Compound Name4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
PubChem CID167177170
Molecular FormulaC61H38N2S2
Molecular Weight863.12 g/mol
Exact Mass862.25
IUPAC Name4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(N(c4ccccc4)c4cccc5sc6ccccc6c45)cccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C61H38N2S2/c1-3-18-39(19-4-1)62(54-32-15-26-45-44-23-9-13-33-55(44)65-60(45)54)41-36-37-43-42-22-7-11-27-48(42)61(51(43)38-41)49-28-12-8-24-46(49)58-50(61)29-16-30-52(58)63(40-20-5-2-6-21-40)53-31-17-35-57-59(53)47-25-10-14-34-56(47)64-57/h1-38H
InChIKeyOHVARNOVWSJVRY-UHFFFAOYSA-N
XLogP17.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.12
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
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
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835
2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529832
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 168788810
N-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-4-amine
CID 121423516
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536

Frequently Asked Questions

What is the IUPAC name of 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine?
The IUPAC name of 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine (CID 167177170) is 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine.
What is the SMILES notation for 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine?
The canonical SMILES for 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(N(c4ccccc4)c4cccc5sc6ccccc6c45)cccc32)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine?
The InChIKey is OHVARNOVWSJVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2S2/c1-3-18-39(19-4-1)62(54-32-15-26-45-44-23-9-13-33-55(44)65-60(45)54)41-36-37-43-42-22-7-11-27-48(42)61(51(43)38-41)49-28-12-8-24-46(49)58-50(61)29-16-30-52(58)63(40-20-5-2-6-21-40)53-31-17-35-57-59(53)47-25-10-14-34-56(47)64-57/h1-38H.
What are the key properties of 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine?
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine has a molecular weight of 863.12 g/mol, XLogP of 17.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine is sourced from PubChem (CID 167177170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).