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

C46H34N2S — CID 168731637

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C46H34N2S/c1-46(2)40-19-11-9-18-38(40)39-27-25-35(29-41(39)46)48(43-20-12-10-17-37(43)33-15-7-4-8-16-33)36-26-28-44-42(30-36)47-45(49-44)34-23-21-32(22-24-34)31-13-5-3-6-14-31/h3-30H,1-2H3
InChIKeyBZSSMRJQLRYDDW-UHFFFAOYSA-N
MW646.86 g/mol
LogP13.07
Rot. Bonds6

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

N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (PubChem CID 168731637) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
PubChem CID168731637
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C46H34N2S/c1-46(2)40-19-11-9-18-38(40)39-27-25-35(29-41(39)46)48(43-20-12-10-17-37(43)33-15-7-4-8-16-33)36-26-28-44-42(30-36)47-45(49-44)34-23-21-32(22-24-34)31-13-5-3-6-14-31/h3-30H,1-2H3
InChIKeyBZSSMRJQLRYDDW-UHFFFAOYSA-N
XLogP13.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
N-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672
N-(9,9-diphenylfluoren-2-yl)-N-naphthalen-1-yl-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731541
9,9-dimethyl-N,N-bis(2-phenylphenyl)fluoren-2-amine
CID 118245783
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321797
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-phenyl-5-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 164529236
N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731686
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 170120869
6-N,16-N-bis(9,9-dimethylfluoren-2-yl)-3,3,19,19-tetramethyl-6-N,16-N-bis(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 122661048

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (CID 168731637) is N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)c3ccccc3-c3ccccc3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The InChIKey is BZSSMRJQLRYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2)40-19-11-9-18-38(40)39-27-25-35(29-41(39)46)48(43-20-12-10-17-37(43)33-15-7-4-8-16-33)36-26-28-44-42(30-36)47-45(49-44)34-23-21-32(22-24-34)31-13-5-3-6-14-31/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine has a molecular weight of 646.86 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 168731637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).