N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine

C49H40N2S — CID 174247802

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccc(C(CCc3ccccc3)c3ccccc3)cc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc21
InChIInChI=1S/C49H40N2S/c1-49(2)44-31-25-37(41(35-16-8-4-9-17-35)29-22-34-14-6-3-7-15-34)32-43(44)42-30-28-40(33-45(42)49)51(38-18-10-5-11-19-38)39-26-23-36(24-27-39)48-50-46-20-12-13-21-47(46)52-48/h3-21,23-28,30-33,41H,22,29H2,1-2H3
InChIKeyMTAKUAAMNKGQIK-UHFFFAOYSA-N
MW688.94 g/mol
LogP13.50
Rot. Bonds9

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 174247802) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine
PubChem CID174247802
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccc(C(CCc3ccccc3)c3ccccc3)cc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc21
InChIInChI=1S/C49H40N2S/c1-49(2)44-31-25-37(41(35-16-8-4-9-17-35)29-22-34-14-6-3-7-15-34)32-43(44)42-30-28-40(33-45(42)49)51(38-18-10-5-11-19-38)39-26-23-36(24-27-39)48-50-46-20-12-13-21-47(46)52-48/h3-21,23-28,30-33,41H,22,29H2,1-2H3
InChIKeyMTAKUAAMNKGQIK-UHFFFAOYSA-N
XLogP13.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
4-(1,3-benzothiazol-2-yl)aniline;2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N,7-N-tris(4-phenylphenyl)fluorene-2,7-diamine;N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylaniline;7-bromo-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine;1-bromo-4-phenylbenzene
CID 160531878
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
7-[4-(N-[(4R)-4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155477865
15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
CID 172504369
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
6,6,12,12-tetramethyl-N,N-diphenyl-8-(2-phenylethyl)indeno[1,2-b]fluoren-2-amine
CID 145202751

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine (CID 174247802) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccc(C(CCc3ccccc3)c3ccccc3)cc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc21.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine?
The InChIKey is MTAKUAAMNKGQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2S/c1-49(2)44-31-25-37(41(35-16-8-4-9-17-35)29-22-34-14-6-3-7-15-34)32-43(44)42-30-28-40(33-45(42)49)51(38-18-10-5-11-19-38)39-26-23-36(24-27-39)48-50-46-20-12-13-21-47(46)52-48/h3-21,23-28,30-33,41H,22,29H2,1-2H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 688.94 g/mol, XLogP of 13.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 174247802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).