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

C61H49NS — CID 171730539

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C61H49NS/c1-59(2,3)41-26-31-47-48-32-27-42(60(4,5)6)36-53(48)61(52(47)35-41)51-21-13-12-19-46(51)49-33-30-44(37-54(49)61)62(43-28-23-39(24-29-43)38-15-8-7-9-16-38)55-22-14-20-50-57-45-18-11-10-17-40(45)25-34-56(57)63-58(50)55/h7-37H,1-6H3
InChIKeyVHNMWPLMHBFOEC-UHFFFAOYSA-N
MW828.14 g/mol
LogP17.28
Rot. Bonds4

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

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171730539) 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]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171730539
Molecular FormulaC61H49NS
Molecular Weight828.14 g/mol
Exact Mass827.36
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C61H49NS/c1-59(2,3)41-26-31-47-48-32-27-42(60(4,5)6)36-53(48)61(52(47)35-41)51-21-13-12-19-46(51)49-33-30-44(37-54(49)61)62(43-28-23-39(24-29-43)38-15-8-7-9-16-38)55-22-14-20-50-57-45-18-11-10-17-40(45)25-34-56(57)63-58(50)55/h7-37H,1-6H3
InChIKeyVHNMWPLMHBFOEC-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]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730535
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
2',7'-ditert-butyl-N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 170113057
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 162363447
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 166028610
N-(4-phenylphenyl)-N-(6-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-4-amine
CID 168812209
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
2',7'-ditert-butyl-7-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 166566242
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 162139097

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-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]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171730539) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-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]-2-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]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is VHNMWPLMHBFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49NS/c1-59(2,3)41-26-31-47-48-32-27-42(60(4,5)6)36-53(48)61(52(47)35-41)51-21-13-12-19-46(51)49-33-30-44(37-54(49)61)62(43-28-23-39(24-29-43)38-15-8-7-9-16-38)55-22-14-20-50-57-45-18-11-10-17-40(45)25-34-56(57)63-58(50)55/h7-37H,1-6H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-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]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171730539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).