N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

C65H39NS — CID 130309223

IUPACN-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C65H39NS/c1-2-14-46-41(13-1)27-36-63-64(46)57-37-42(28-35-62(57)67-63)40-25-29-43(30-26-40)66(44-31-33-51-49-17-4-3-15-47(49)48-16-5-6-18-50(48)56(51)38-44)45-32-34-55-54-21-9-12-24-60(54)65(61(55)39-45)58-22-10-7-19-52(58)53-20-8-11-23-59(53)65/h1-39H
InChIKeyZEOPCOPRSWXINR-UHFFFAOYSA-N
MW866.10 g/mol
LogP18.15
Rot. Bonds4

About N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine

N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130309223) has the molecular formula C65H39NS and a molecular weight of 866.10 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID130309223
Molecular FormulaC65H39NS
Molecular Weight866.10 g/mol
Exact Mass865.28
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C65H39NS/c1-2-14-46-41(13-1)27-36-63-64(46)57-37-42(28-35-62(57)67-63)40-25-29-43(30-26-40)66(44-31-33-51-49-17-4-3-15-47(49)48-16-5-6-18-50(48)56(51)38-44)45-32-34-55-54-21-9-12-24-60(54)65(61(55)39-45)58-22-10-7-19-52(58)53-20-8-11-23-59(53)65/h1-39H
InChIKeyZEOPCOPRSWXINR-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-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
CID 130250436
N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114073
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309214
N-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309187
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998
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
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 138729582

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine (CID 130309223) is N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is ZEOPCOPRSWXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39NS/c1-2-14-46-41(13-1)27-36-63-64(46)57-37-42(28-35-62(57)67-63)40-25-29-43(30-26-40)66(44-31-33-51-49-17-4-3-15-47(49)48-16-5-6-18-50(48)56(51)38-44)45-32-34-55-54-21-9-12-24-60(54)65(61(55)39-45)58-22-10-7-19-52(58)53-20-8-11-23-59(53)65/h1-39H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine?
N-(4-naphtho[2,1-b][1]benzothiol-10-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[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130309223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).