N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine

C45H41NS — CID 177114042

IUPACN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4cccc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C45H41NS/c1-43(2,3)29-18-22-31(23-19-29)45(32-24-20-30(21-25-32)44(4,5)6)37-14-9-7-12-34(37)35-27-26-33(28-38(35)45)46-39-15-11-17-41-42(39)36-13-8-10-16-40(36)47-41/h7-28,46H,1-6H3
InChIKeyWRCVVPXWSDIFDZ-UHFFFAOYSA-N
MW627.90 g/mol
LogP12.76
Rot. Bonds4

About N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine

N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine (PubChem CID 177114042) has the molecular formula C45H41NS and a molecular weight of 627.90 g/mol. Its IUPAC name is N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
PubChem CID177114042
Molecular FormulaC45H41NS
Molecular Weight627.90 g/mol
Exact Mass627.30
IUPAC NameN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4cccc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C45H41NS/c1-43(2,3)29-18-22-31(23-19-29)45(32-24-20-30(21-25-32)44(4,5)6)37-14-9-7-12-34(37)35-27-26-33(28-38(35)45)46-39-15-11-17-41-42(39)36-13-8-10-16-40(36)47-41/h7-28,46H,1-6H3
InChIKeyWRCVVPXWSDIFDZ-UHFFFAOYSA-N
XLogP12.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine
CID 177113959
N-(5,6,7,8-tetradeuterio-9,9-diphenylfluoren-2-yl)dibenzothiophen-1-amine
CID 156683739
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157367101
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyldibenzothiophen-1-amine
CID 172544806
dibenzothiophene;9,9-diphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 142480827
9,9-bis(4-tert-butylphenyl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 177114050
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 171730668
N-(4-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 146333073
N-dibenzothiophen-1-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine;N-spiro[fluorene-9,9'-thioxanthene]-1'-yldibenzofuran-1-amine;N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-1-amine;N-spiro[fluorene-9,9'-thioxanthene]-3'-yldibenzofuran-1-amine
CID 162029641
9,9-bis(4-tert-butylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 122675379
N-phenyldibenzothiophen-1-amine
CID 126538366
N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 156683727

Frequently Asked Questions

What is the IUPAC name of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine?
The IUPAC name of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine (CID 177114042) is N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine.
What is the SMILES notation for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine?
The canonical SMILES for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4cccc5sc6ccccc6c45)cc32)cc1.
What is the InChIKey of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine?
The InChIKey is WRCVVPXWSDIFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NS/c1-43(2,3)29-18-22-31(23-19-29)45(32-24-20-30(21-25-32)44(4,5)6)37-14-9-7-12-34(37)35-27-26-33(28-38(35)45)46-39-15-11-17-41-42(39)36-13-8-10-16-40(36)47-41/h7-28,46H,1-6H3.
What are the key properties of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine?
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine has a molecular weight of 627.90 g/mol, XLogP of 12.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine is sourced from PubChem (CID 177114042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).