N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine

C62H42N2S — CID 168731686

IUPACN-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESc1ccc(-c2ccc(-c3nc4cc(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4s3)cc2)cc1
InChIInChI=1S/C62H42N2S/c1-6-18-43(19-7-1)46-30-32-47(33-31-46)61-63-59-42-53(35-37-60(59)65-61)64(54-39-48(44-20-8-2-9-21-44)38-49(40-54)45-22-10-3-11-23-45)52-34-36-56-55-28-16-17-29-57(55)62(58(56)41-52,50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-42H
InChIKeyPKHQUWVWLVWBAO-UHFFFAOYSA-N
MW847.10 g/mol
LogP16.80
Rot. Bonds9

About N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine

N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (PubChem CID 168731686) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
PubChem CID168731686
Molecular FormulaC62H42N2S
Molecular Weight847.10 g/mol
Exact Mass846.31
IUPAC NameN-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESc1ccc(-c2ccc(-c3nc4cc(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4s3)cc2)cc1
InChIInChI=1S/C62H42N2S/c1-6-18-43(19-7-1)46-30-32-47(33-31-46)61-63-59-42-53(35-37-60(59)65-61)64(54-39-48(44-20-8-2-9-21-44)38-49(40-54)45-22-10-3-11-23-45)52-34-36-56-55-28-16-17-29-57(55)62(58(56)41-52,50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-42H
InChIKeyPKHQUWVWLVWBAO-UHFFFAOYSA-N
XLogP16.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-diphenylfluoren-2-yl)-N-naphthalen-1-yl-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731541
N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118298464
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzothiazol-6-amine
CID 168731474
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
9,9-dimethyl-N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine
CID 167652149
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-amine
CID 118298327
3,5-diphenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-(9-phenylfluoren-9-yl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;N-[3-(9-phenylfluoren-9-yl)phenyl]-3-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159530937
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (CID 168731686) is N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is c1ccc(-c2ccc(-c3nc4cc(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4s3)cc2)cc1.
What is the InChIKey of N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The InChIKey is PKHQUWVWLVWBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2S/c1-6-18-43(19-7-1)46-30-32-47(33-31-46)61-63-59-42-53(35-37-60(59)65-61)64(54-39-48(44-20-8-2-9-21-44)38-49(40-54)45-22-10-3-11-23-45)52-34-36-56-55-28-16-17-29-57(55)62(58(56)41-52,50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-42H.
What are the key properties of N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine has a molecular weight of 847.10 g/mol, XLogP of 16.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 168731686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).