N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

C65H39NS — CID 130309214

IUPACN-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C65H39NS/c1-2-15-46-40(14-1)30-35-56-63-45(23-13-27-62(63)67-64(46)56)41-28-31-42(32-29-41)66(43-33-36-51-49-18-4-3-16-47(49)48-17-5-6-19-50(48)57(51)38-43)44-34-37-55-54-22-9-12-26-60(54)65(61(55)39-44)58-24-10-7-20-52(58)53-21-8-11-25-59(53)65/h1-39H
InChIKeyWVJWGBBBTMVSQF-UHFFFAOYSA-N
MW866.10 g/mol
LogP18.15
Rot. Bonds4

About N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130309214) has the molecular formula C65H39NS and a molecular weight of 866.10 g/mol. Its IUPAC name is N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID130309214
Molecular FormulaC65H39NS
Molecular Weight866.10 g/mol
Exact Mass865.28
IUPAC NameN-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C65H39NS/c1-2-15-46-40(14-1)30-35-56-63-45(23-13-27-62(63)67-64(46)56)41-28-31-42(32-29-41)66(43-33-36-51-49-18-4-3-16-47(49)48-17-5-6-19-50(48)57(51)38-43)44-34-37-55-54-22-9-12-26-60(54)65(61(55)39-44)58-24-10-7-20-52(58)53-21-8-11-25-59(53)65/h1-39H
InChIKeyWVJWGBBBTMVSQF-UHFFFAOYSA-N
XLogP18.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661
N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309223
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308450
N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118910861
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-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(3-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308696
4-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)aniline
CID 170217739
N-phenyl-N-triphenylen-2-ylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-amine
CID 134551351

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (CID 130309214) is N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.
What is the InChIKey of N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is WVJWGBBBTMVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39NS/c1-2-15-46-40(14-1)30-35-56-63-45(23-13-27-62(63)67-64(46)56)41-28-31-42(32-29-41)66(43-33-36-51-49-18-4-3-16-47(49)48-17-5-6-19-50(48)57(51)38-43)44-34-37-55-54-22-9-12-26-60(54)65(61(55)39-44)58-24-10-7-20-52(58)53-21-8-11-25-59(53)65/h1-39H.
What are the key properties of N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 866.10 g/mol, XLogP of 18.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130309214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).