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

C46H34N2S — CID 168731651

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)cc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-19-10-9-18-39(41)40-26-24-37(29-42(40)46)48(36-17-11-16-35(28-36)32-14-7-4-8-15-32)38-25-27-44-43(30-38)47-45(49-44)34-22-20-33(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3
InChIKeyHXPYUXAGNAQCGP-UHFFFAOYSA-N
MW646.86 g/mol
LogP13.07
Rot. Bonds6

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

N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (PubChem CID 168731651) 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-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
PubChem CID168731651
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)cc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-19-10-9-18-39(41)40-26-24-37(29-42(40)46)48(36-17-11-16-35(28-36)32-14-7-4-8-15-32)38-25-27-44-43(30-38)47-45(49-44)34-22-20-33(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3
InChIKeyHXPYUXAGNAQCGP-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-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
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)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-(9,9-diphenylfluoren-2-yl)-N-(3,5-diphenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731686
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 131994094
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138498501
N-[3-[6-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9,10,10-tetramethylanthracen-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 59649074
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
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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine (CID 168731651) is N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4sc(-c5ccc(-c6ccccc6)cc5)nc4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
The InChIKey is HXPYUXAGNAQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2)41-19-10-9-18-39(41)40-26-24-37(29-42(40)46)48(36-17-11-16-35(28-36)32-14-7-4-8-15-32)38-25-27-44-43(30-38)47-45(49-44)34-22-20-33(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(3-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-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 168731651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).