N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine

C57H35NS2 — CID 134551407

IUPACN-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4C4(c6ccccc6-5)c5ccccc5-c5sc6ccccc6c54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C57H35NS2/c1-2-14-36(15-3-1)37-28-30-39(31-29-37)58(41-32-33-53-48(35-41)44-19-6-10-26-51(44)59-53)40-17-12-16-38(34-40)42-22-13-23-45-43-18-4-8-24-49(43)57(54(42)45)50-25-9-5-20-46(50)56-55(57)47-21-7-11-27-52(47)60-56/h1-35H
InChIKeyQKASRTFAKONSCC-UHFFFAOYSA-N
MW798.05 g/mol
LogP16.42
Rot. Bonds5

About N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine

N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine (PubChem CID 134551407) has the molecular formula C57H35NS2 and a molecular weight of 798.05 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine
PubChem CID134551407
Molecular FormulaC57H35NS2
Molecular Weight798.05 g/mol
Exact Mass797.22
IUPAC NameN-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4C4(c6ccccc6-5)c5ccccc5-c5sc6ccccc6c54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C57H35NS2/c1-2-14-36(15-3-1)37-28-30-39(31-29-37)58(41-32-33-53-48(35-41)44-19-6-10-26-51(44)59-53)40-17-12-16-38(34-40)42-22-13-23-45-43-18-4-8-24-49(43)57(54(42)45)50-25-9-5-20-46(50)56-55(57)47-21-7-11-27-52(47)60-56/h1-35H
InChIKeyQKASRTFAKONSCC-UHFFFAOYSA-N
XLogP16.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.05
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(10,10-diphenylindeno[1,2-b][1]benzothiol-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 156550026
N-(3,4-diphenylphenyl)-N-phenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-amine
CID 134551386
N-phenyl-N-triphenylen-2-ylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-amine
CID 134551351
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenylfluoren-3-amine
CID 121425102
5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 134471524
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-3-amine
CID 156664688
N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
CID 167177532
9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine
CID 130380178
N,8-diphenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 138669021
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 121381508
N,2-diphenyl-N-[4-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylphenyl)phenyl]aniline
CID 134551410
8-(9-phenylfluoren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 163980178

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine (CID 134551407) is N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4C4(c6ccccc6-5)c5ccccc5-c5sc6ccccc6c54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is QKASRTFAKONSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NS2/c1-2-14-36(15-3-1)37-28-30-39(31-29-37)58(41-32-33-53-48(35-41)44-19-6-10-26-51(44)59-53)40-17-12-16-38(34-40)42-22-13-23-45-43-18-4-8-24-49(43)57(54(42)45)50-25-9-5-20-46(50)56-55(57)47-21-7-11-27-52(47)60-56/h1-35H.
What are the key properties of N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine?
N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 798.05 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 134551407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).