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

C51H43NS — CID 172544806

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(Nc3cccc4sc5c(-c6ccccc6)cccc5c34)cccc21
InChIInChI=1S/C51H43NS/c1-49(2,3)32-25-27-35-36-28-26-33(50(4,5)6)30-42(36)51(41(35)29-32)39-20-11-10-17-37(39)46-40(51)21-13-22-43(46)52-44-23-14-24-45-47(44)38-19-12-18-34(48(38)53-45)31-15-8-7-9-16-31/h7-30,52H,1-6H3
InChIKeyWKILCVWSGQLRNQ-UHFFFAOYSA-N
MW701.98 g/mol
LogP14.40
Rot. Bonds3

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

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine (PubChem CID 172544806) has the molecular formula C51H43NS and a molecular weight of 701.98 g/mol. Its IUPAC name is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine
PubChem CID172544806
Molecular FormulaC51H43NS
Molecular Weight701.98 g/mol
Exact Mass701.31
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(Nc3cccc4sc5c(-c6ccccc6)cccc5c34)cccc21
InChIInChI=1S/C51H43NS/c1-49(2,3)32-25-27-35-36-28-26-33(50(4,5)6)30-42(36)51(41(35)29-32)39-20-11-10-17-37(39)46-40(51)21-13-22-43(46)52-44-23-14-24-45-47(44)38-19-12-18-34(48(38)53-45)31-15-8-7-9-16-31/h7-30,52H,1-6H3
InChIKeyWKILCVWSGQLRNQ-UHFFFAOYSA-N
XLogP14.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.98
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzofuran-1-amine
CID 172544930
N-(4-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 146333073
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-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 171444458
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
CID 177114042
4,6-diphenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine
CID 172545038
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-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
N-(9,9-dimethylfluoren-2-yl)-7-phenyl-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 134195020
N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118910917
CID 156687680
CID 156687680
8-phenyl-N-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine
CID 176759708

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine?
The IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine (CID 172544806) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine?
The canonical SMILES for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(Nc3cccc4sc5c(-c6ccccc6)cccc5c34)cccc21.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine?
The InChIKey is WKILCVWSGQLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43NS/c1-49(2,3)32-25-27-35-36-28-26-33(50(4,5)6)30-42(36)51(41(35)29-32)39-20-11-10-17-37(39)46-40(51)21-13-22-43(46)52-44-23-14-24-45-47(44)38-19-12-18-34(48(38)53-45)31-15-8-7-9-16-31/h7-30,52H,1-6H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine has a molecular weight of 701.98 g/mol, XLogP of 14.40, 3 rotatable bonds, 1 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)-6-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 172544806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).