N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine

C61H39NS — CID 122675301

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1
InChIInChI=1S/C61H39NS/c1-2-16-40(17-3-1)42-18-14-19-43(38-42)46-20-7-12-30-58(46)62(44-34-32-41(33-35-44)47-25-15-26-53-52-24-8-13-31-59(52)63-60(47)53)45-36-37-51-50-23-6-11-29-56(50)61(57(51)39-45)54-27-9-4-21-48(54)49-22-5-10-28-55(49)61/h1-39H
InChIKeyBTLXKPWCTSDKCZ-UHFFFAOYSA-N
MW818.06 g/mol
LogP16.87
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 122675301) has the molecular formula C61H39NS and a molecular weight of 818.06 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
PubChem CID122675301
Molecular FormulaC61H39NS
Molecular Weight818.06 g/mol
Exact Mass817.28
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1
InChIInChI=1S/C61H39NS/c1-2-16-40(17-3-1)42-18-14-19-43(38-42)46-20-7-12-30-58(46)62(44-34-32-41(33-35-44)47-25-15-26-53-52-24-8-13-31-59(52)63-60(47)53)45-36-37-51-50-23-6-11-29-56(50)61(57(51)39-45)54-27-9-4-21-48(54)49-22-5-10-28-55(49)61/h1-39H
InChIKeyBTLXKPWCTSDKCZ-UHFFFAOYSA-N
XLogP16.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.06
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,5-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675334
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135166419
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,4-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675309
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168789441
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylfluoren-2-amine
CID 121423581
N-(2-phenylphenyl)-N-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 140919200
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline
CID 140919295
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767516
2',7'-ditert-butyl-N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 170113057
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 122675301) is N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is BTLXKPWCTSDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39NS/c1-2-16-40(17-3-1)42-18-14-19-43(38-42)46-20-7-12-30-58(46)62(44-34-32-41(33-35-44)47-25-15-26-53-52-24-8-13-31-59(52)63-60(47)53)45-36-37-51-50-23-6-11-29-56(50)61(57(51)39-45)54-27-9-4-21-48(54)49-22-5-10-28-55(49)61/h1-39H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 818.06 g/mol, XLogP of 16.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 122675301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).