N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine

C57H36N2S — CID 146332987

IUPACN-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine
SMILESC=Cc1ccc(N(c2ccc3c4cc5sc6ccccc6c5cc4n(-c4ccccc4)c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C57H36N2S/c1-2-36-27-29-38(30-28-36)58(51-25-14-24-50-56(51)44-20-8-12-23-49(44)57(50)47-21-10-6-17-40(47)41-18-7-11-22-48(41)57)39-31-32-42-45-35-55-46(43-19-9-13-26-54(43)60-55)34-53(45)59(52(42)33-39)37-15-4-3-5-16-37/h2-35H,1H2
InChIKeyODMBBGSFABMQLL-UHFFFAOYSA-N
MW781.00 g/mol
LogP15.61
Rot. Bonds5

About N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine

N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine (PubChem CID 146332987) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine.

Molecular Properties

Compound NameN-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine
PubChem CID146332987
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC NameN-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine
SMILESC=Cc1ccc(N(c2ccc3c4cc5sc6ccccc6c5cc4n(-c4ccccc4)c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C57H36N2S/c1-2-36-27-29-38(30-28-36)58(51-25-14-24-50-56(51)44-20-8-12-23-49(44)57(50)47-21-10-6-17-40(47)41-18-7-11-22-48(41)57)39-31-32-42-45-35-55-46(43-19-9-13-26-54(43)60-55)34-53(45)59(52(42)33-39)37-15-4-3-5-16-37/h2-35H,1H2
InChIKeyODMBBGSFABMQLL-UHFFFAOYSA-N
XLogP15.61
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N,4-N-diphenyl-4-N'-(9-phenylcarbazol-2-yl)-4-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838090
N-(3-carbazol-9-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-2-amine
CID 121424390
4-N,4-N'-diphenyl-4-N-(9-phenylcarbazol-2-yl)-4-N'-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838007
3-N',4-N-diphenyl-3-N'-(9-phenylcarbazol-2-yl)-4-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838003
3-N'-naphthalen-1-yl-3-N',4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838063
3-N',4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)-3-N'-(2-phenylphenyl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838074
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-3-ylphenyl)aniline;9,9-dimethyl-N-(2-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]fluoren-2-amine;4-(9-phenylcarbazol-3-yl)-N,N-bis[4-(9-phenylcarbazol-2-yl)phenyl]aniline
CID 159135474
7-dibenzothiophen-2-yl-N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-b]carbazol-9-amine
CID 146332998
N,N-diphenyl-11-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-9-amine
CID 90050804
12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine
CID 146332886
4-N-naphthalen-2-yl-3-N',3-N'-diphenyl-4-N-(9-phenylcarbazol-2-yl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838041

Frequently Asked Questions

What is the IUPAC name of N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine?
The IUPAC name of N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine (CID 146332987) is N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine.
What is the SMILES notation for N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine?
The canonical SMILES for N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine is C=Cc1ccc(N(c2ccc3c4cc5sc6ccccc6c5cc4n(-c4ccccc4)c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine?
The InChIKey is ODMBBGSFABMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-2-36-27-29-38(30-28-36)58(51-25-14-24-50-56(51)44-20-8-12-23-49(44)57(50)47-21-10-6-17-40(47)41-18-7-11-22-48(41)57)39-31-32-42-45-35-55-46(43-19-9-13-26-54(43)60-55)34-53(45)59(52(42)33-39)37-15-4-3-5-16-37/h2-35H,1H2.
What are the key properties of N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine?
N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine has a molecular weight of 781.00 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine is sourced from PubChem (CID 146332987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).