N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine

C64H53NS — CID 171444456

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc4ccccc4c4c3sc3ccccc34)cccc21
InChIInChI=1S/C64H53NS/c1-61(2,3)39-28-31-45-46-32-29-40(62(4,5)6)36-54(46)64(53(45)35-39)50-24-15-12-21-47(50)59-51(64)25-17-26-55(59)65(41-30-33-44-43-20-11-14-23-49(43)63(7,8)52(44)37-41)56-34-38-18-9-10-19-42(38)58-48-22-13-16-27-57(48)66-60(56)58/h9-37H,1-8H3
InChIKeyGOKWQMMEPLEAQS-UHFFFAOYSA-N
MW868.20 g/mol
LogP17.92
Rot. Bonds3

About N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine (PubChem CID 171444456) has the molecular formula C64H53NS and a molecular weight of 868.20 g/mol. Its IUPAC name is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
PubChem CID171444456
Molecular FormulaC64H53NS
Molecular Weight868.20 g/mol
Exact Mass867.39
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc4ccccc4c4c3sc3ccccc34)cccc21
InChIInChI=1S/C64H53NS/c1-61(2,3)39-28-31-45-46-32-29-40(62(4,5)6)36-54(46)64(53(45)35-39)50-24-15-12-21-47(50)59-51(64)25-17-26-55(59)65(41-30-33-44-43-20-11-14-23-49(43)63(7,8)52(44)37-41)56-34-38-18-9-10-19-42(38)58-48-22-13-16-27-57(48)66-60(56)58/h9-37H,1-8H3
InChIKeyGOKWQMMEPLEAQS-UHFFFAOYSA-N
XLogP17.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.20
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 166028578
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444423
N-dibenzothiophen-4-yl-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444444
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174286114
6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730531
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 153307449
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174286860
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzofuran-6-amine
CID 171444535
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730535
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-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 177114023

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine (CID 171444456) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine.
What is the SMILES notation for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The canonical SMILES for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc4ccccc4c4c3sc3ccccc34)cccc21.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine?
The InChIKey is GOKWQMMEPLEAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53NS/c1-61(2,3)39-28-31-45-46-32-29-40(62(4,5)6)36-54(46)64(53(45)35-39)50-24-15-12-21-47(50)59-51(64)25-17-26-55(59)65(41-30-33-44-43-20-11-14-23-49(43)63(7,8)52(44)37-41)56-34-38-18-9-10-19-42(38)58-48-22-13-16-27-57(48)66-60(56)58/h9-37H,1-8H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine has a molecular weight of 868.20 g/mol, XLogP of 17.92, 3 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-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine is sourced from PubChem (CID 171444456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).