N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine

C52H37NS — CID 167177582

IUPACN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc21
InChIInChI=1S/C52H37NS/c1-51(2)43-25-11-12-26-44(43)52(41-23-9-6-20-38(41)39-21-7-10-24-42(39)52)45-31-30-37(33-46(45)51)53(36-19-14-18-35(32-36)34-16-4-3-5-17-34)47-27-15-29-49-50(47)40-22-8-13-28-48(40)54-49/h3-33H,1-2H3
InChIKeyBMYSIZKAWFVSOC-UHFFFAOYSA-N
MW707.94 g/mol
LogP14.19
Rot. Bonds4

About N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine

N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 167177582) has the molecular formula C52H37NS and a molecular weight of 707.94 g/mol. Its IUPAC name is N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
PubChem CID167177582
Molecular FormulaC52H37NS
Molecular Weight707.94 g/mol
Exact Mass707.26
IUPAC NameN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc21
InChIInChI=1S/C52H37NS/c1-51(2)43-25-11-12-26-44(43)52(41-23-9-6-20-38(41)39-21-7-10-24-42(39)52)45-31-30-37(33-46(45)51)53(36-19-14-18-35(32-36)34-16-4-3-5-17-34)47-27-15-29-49-50(47)40-22-8-13-28-48(40)54-49/h3-33H,1-2H3
InChIKeyBMYSIZKAWFVSOC-UHFFFAOYSA-N
XLogP14.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.94
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 170119312
N-(3-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 167177336
N-phenyl-N-[3-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)phenyl]dibenzothiophen-1-amine
CID 163699330
2-N'-dibenzothiophen-1-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791403
N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158728666
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835
9,9-dimethyl-N-(3-phenylphenyl)-N-[2-[1-(2-phenylphenyl)dibenzothiophen-2-yl]phenyl]fluoren-2-amine
CID 177280990
N-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-1-amine
CID 139568348
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine (CID 167177582) is N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc21.
What is the InChIKey of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is BMYSIZKAWFVSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NS/c1-51(2)43-25-11-12-26-44(43)52(41-23-9-6-20-38(41)39-21-7-10-24-42(39)52)45-31-30-37(33-46(45)51)53(36-19-14-18-35(32-36)34-16-4-3-5-17-34)47-27-15-29-49-50(47)40-22-8-13-28-48(40)54-49/h3-33H,1-2H3.
What are the key properties of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine?
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 707.94 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 167177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).