N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C61H49NS — CID 171730535

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccc5ccccc5c34)cccc21
InChIInChI=1S/C61H49NS/c1-59(2,3)41-29-33-45-46-34-30-42(60(4,5)6)37-52(46)61(51(45)36-41)49-22-13-12-20-47(49)57-50(61)23-15-24-53(57)62(43-31-26-39(27-32-43)38-16-8-7-9-17-38)54-25-14-21-48-56-44-19-11-10-18-40(44)28-35-55(56)63-58(48)54/h7-37H,1-6H3
InChIKeyHVNWARPOYDWZAH-UHFFFAOYSA-N
MW828.14 g/mol
LogP17.28
Rot. Bonds4

About N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171730535) has the molecular formula C61H49NS and a molecular weight of 828.14 g/mol. Its IUPAC name is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171730535
Molecular FormulaC61H49NS
Molecular Weight828.14 g/mol
Exact Mass827.36
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccc5ccccc5c34)cccc21
InChIInChI=1S/C61H49NS/c1-59(2,3)41-29-33-45-46-34-30-42(60(4,5)6)37-52(46)61(51(45)36-41)49-22-13-12-20-47(49)57-50(61)23-15-24-53(57)62(43-31-26-39(27-32-43)38-16-8-7-9-17-38)54-25-14-21-48-56-44-19-11-10-18-40(44)28-35-55(56)63-58(48)54/h7-37H,1-6H3
InChIKeyHVNWARPOYDWZAH-UHFFFAOYSA-N
XLogP17.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.14
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 174159235
2',7'-ditert-butyl-N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170117072
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114184
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 177114023
N-[4-(4-tert-butylphenyl)phenyl]-9,9-diphenyl-N-[1-(4-phenylphenyl)naphthalen-2-yl]fluoren-4-amine
CID 168802242
N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 166028610
N-(4-naphthalen-2-ylphenyl)-6,9-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 168772166
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(2-dibenzothiophen-1-ylphenyl)naphthalen-2-yl]-9,9-diphenylfluoren-4-amine
CID 168801881
N-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-4-amine
CID 121423516
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171730535) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3sc3ccc5ccccc5c34)cccc21.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is HVNWARPOYDWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49NS/c1-59(2,3)41-29-33-45-46-34-30-42(60(4,5)6)37-52(46)61(51(45)36-41)49-22-13-12-20-47(49)57-50(61)23-15-24-53(57)62(43-31-26-39(27-32-43)38-16-8-7-9-17-38)54-25-14-21-48-56-44-19-11-10-18-40(44)28-35-55(56)63-58(48)54/h7-37H,1-6H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 828.14 g/mol, XLogP of 17.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171730535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).