N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine

C67H41NS — CID 130309086

IUPACN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)cc3)c3cccc4c5ccccc5c5ccccc5c34)cc21
InChIInChI=1S/C67H41NS/c1-2-16-50-48(15-1)49-17-3-4-21-55(49)65-56(50)24-13-28-62(65)68(45-37-35-43(36-38-45)42-31-33-44(34-32-42)47-23-14-30-64-66(47)57-22-8-12-29-63(57)69-64)46-39-40-54-53-20-7-11-27-60(53)67(61(54)41-46)58-25-9-5-18-51(58)52-19-6-10-26-59(52)67/h1-41H
InChIKeySCOODYIEZOMMIW-UHFFFAOYSA-N
MW892.14 g/mol
LogP18.66
Rot. Bonds5

About N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine

N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130309086) has the molecular formula C67H41NS and a molecular weight of 892.14 g/mol. Its IUPAC name is N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID130309086
Molecular FormulaC67H41NS
Molecular Weight892.14 g/mol
Exact Mass891.30
IUPAC NameN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)cc3)c3cccc4c5ccccc5c5ccccc5c34)cc21
InChIInChI=1S/C67H41NS/c1-2-16-50-48(15-1)49-17-3-4-21-55(49)65-56(50)24-13-28-62(65)68(45-37-35-43(36-38-45)42-31-33-44(34-32-42)47-23-14-30-64-66(47)57-22-8-12-29-63(57)69-64)46-39-40-54-53-20-7-11-27-60(53)67(61(54)41-46)58-25-9-5-18-51(58)52-19-6-10-26-59(52)67/h1-41H
InChIKeySCOODYIEZOMMIW-UHFFFAOYSA-N
XLogP18.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.14
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
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
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
2-dibenzothiophen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 167326040
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
bis(N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-amine);bis(N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine)
CID 159889850
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463372
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-(4-dibenzothiophen-1-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135166473
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168790542

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine (CID 130309086) is N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)cc3)c3cccc4c5ccccc5c5ccccc5c34)cc21.
What is the InChIKey of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is SCOODYIEZOMMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41NS/c1-2-16-50-48(15-1)49-17-3-4-21-55(49)65-56(50)24-13-28-62(65)68(45-37-35-43(36-38-45)42-31-33-44(34-32-42)47-23-14-30-64-66(47)57-22-8-12-29-63(57)69-64)46-39-40-54-53-20-7-11-27-60(53)67(61(54)41-46)58-25-9-5-18-51(58)52-19-6-10-26-59(52)67/h1-41H.
What are the key properties of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 892.14 g/mol, XLogP of 18.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130309086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).