N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine

C59H41NS — CID 170448631

IUPACN-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3cc4c(cc3-c3ccc5c(c3)CCCC5)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C59H41NS/c1-2-15-38(16-3-1)40-31-33-43(34-32-40)60(55-27-14-23-48-47-22-9-13-28-57(47)61-58(48)55)56-37-54-50(36-49(56)42-30-29-39-17-4-5-18-41(39)35-42)46-21-8-12-26-53(46)59(54)51-24-10-6-19-44(51)45-20-7-11-25-52(45)59/h1-3,6-16,19-37H,4-5,17-18H2
InChIKeyMANVABVBKNEVGG-UHFFFAOYSA-N
MW796.05 g/mol
LogP16.08
Rot. Bonds5

About N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine

N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine (PubChem CID 170448631) has the molecular formula C59H41NS and a molecular weight of 796.05 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine
PubChem CID170448631
Molecular FormulaC59H41NS
Molecular Weight796.05 g/mol
Exact Mass795.30
IUPAC NameN-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3cc4c(cc3-c3ccc5c(c3)CCCC5)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C59H41NS/c1-2-15-38(16-3-1)40-31-33-43(34-32-40)60(55-27-14-23-48-47-22-9-13-28-57(47)61-58(48)55)56-37-54-50(36-49(56)42-30-29-39-17-4-5-18-41(39)35-42)46-21-8-12-26-53(46)59(54)51-24-10-6-19-44(51)45-20-7-11-25-52(45)59/h1-3,6-16,19-37H,4-5,17-18H2
InChIKeyMANVABVBKNEVGG-UHFFFAOYSA-N
XLogP16.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.05
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[9,9-diphenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)fluoren-2-yl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 170447579
N-(4-naphthalen-1-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)fluoren-2-amine
CID 170447548
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)fluoren-2-amine
CID 170445964
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine
CID 153433797
N-(9,9-diphenylfluoren-2-yl)-N-(2,4-diphenylphenyl)dibenzothiophen-4-amine
CID 122675244
N-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-4-amine
CID 121423516
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3'-phenyl-9,9'-spirobi[fluorene]-2'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-3'-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 158679524
9,9-dimethyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)fluoren-2-amine
CID 170445933
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122675301
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N,N,9,9-tetraphenyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]fluoren-2-amine
CID 170447280

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine (CID 170448631) is N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3cc4c(cc3-c3ccc5c(c3)CCCC5)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine?
The InChIKey is MANVABVBKNEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NS/c1-2-15-38(16-3-1)40-31-33-43(34-32-40)60(55-27-14-23-48-47-22-9-13-28-57(47)61-58(48)55)56-37-54-50(36-49(56)42-30-29-39-17-4-5-18-41(39)35-42)46-21-8-12-26-53(46)59(54)51-24-10-6-19-44(51)45-20-7-11-25-52(45)59/h1-3,6-16,19-37H,4-5,17-18H2.
What are the key properties of N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine?
N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine has a molecular weight of 796.05 g/mol, XLogP of 16.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[3'-(5,6,7,8-tetrahydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-yl]dibenzothiophen-4-amine is sourced from PubChem (CID 170448631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).