N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine

C62H40N2S2 — CID 168731474

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2ccc(-c3nc4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4s3)cc2)cc1
InChIInChI=1S/C62H40N2S2/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)61-63-57-38-36-49(40-59(57)66-61)64(47-33-31-43(32-34-47)50-23-14-24-54-53-22-11-13-26-58(53)65-60(50)54)48-35-37-52-51-21-10-12-25-55(51)62(56(52)39-48,45-17-6-2-7-18-45)46-19-8-3-9-20-46/h1-40H
InChIKeyAJBXUOLHHCNPJV-UHFFFAOYSA-N
MW877.15 g/mol
LogP17.50
Rot. Bonds8

About N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine (PubChem CID 168731474) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine
PubChem CID168731474
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2ccc(-c3nc4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4s3)cc2)cc1
InChIInChI=1S/C62H40N2S2/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)61-63-57-38-36-49(40-59(57)66-61)64(47-33-31-43(32-34-47)50-23-14-24-54-53-22-11-13-26-58(53)65-60(50)54)48-35-37-52-51-21-10-12-25-55(51)62(56(52)39-48,45-17-6-2-7-18-45)46-19-8-3-9-20-46/h1-40H
InChIKeyAJBXUOLHHCNPJV-UHFFFAOYSA-N
XLogP17.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(2,4-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675309
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,5-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675334
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline
CID 121391749
N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 162042014
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 165010154
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine
CID 153433797
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenyl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451843
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381453
N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)fluoren-2-amine
CID 171451686

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine (CID 168731474) is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine is c1ccc(-c2ccc(-c3nc4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4s3)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The InChIKey is AJBXUOLHHCNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S2/c1-4-15-41(16-5-1)42-27-29-44(30-28-42)61-63-57-38-36-49(40-59(57)66-61)64(47-33-31-43(32-34-47)50-23-14-24-54-53-22-11-13-26-58(53)65-60(50)54)48-35-37-52-51-21-10-12-25-55(51)62(56(52)39-48,45-17-6-2-7-18-45)46-19-8-3-9-20-46/h1-40H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine has a molecular weight of 877.15 g/mol, XLogP of 17.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 168731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).