9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine

C52H36N2S — CID 171607645

IUPAC9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(ccc6ccc7sc(-c8ccc9ccccc9c8)nc7c65)c4)cc3)cc21
InChIInChI=1S/C52H36N2S/c1-52(2)46-15-9-8-14-44(46)45-28-26-42(32-47(45)52)54(40-12-4-3-5-13-40)41-24-20-34(21-25-41)37-22-27-43-38(30-37)18-17-35-23-29-48-50(49(35)43)53-51(55-48)39-19-16-33-10-6-7-11-36(33)31-39/h3-32H,1-2H3
InChIKeyYODCGBIADMCUPR-UHFFFAOYSA-N
MW720.94 g/mol
LogP14.87
Rot. Bonds5

About 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine

9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine (PubChem CID 171607645) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine
PubChem CID171607645
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC Name9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(ccc6ccc7sc(-c8ccc9ccccc9c8)nc7c65)c4)cc3)cc21
InChIInChI=1S/C52H36N2S/c1-52(2)46-15-9-8-14-44(46)45-28-26-42(32-47(45)52)54(40-12-4-3-5-13-40)41-24-20-34(21-25-41)37-22-27-43-38(30-37)18-17-35-23-29-48-50(49(35)43)53-51(55-48)39-19-16-33-10-6-7-11-36(33)31-39/h3-32H,1-2H3
InChIKeyYODCGBIADMCUPR-UHFFFAOYSA-N
XLogP14.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043365
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58982933
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
9,9-dimethyl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 166565824
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N,2-diphenylnaphtho[1,2-e][1,3]benzothiazol-9-amine;N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]naphthalen-2-amine;2-phenyl-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzoxazole
CID 160875323
9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)-N-phenyl-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine
CID 118500358
9,9-dimethyl-2,7-dinaphthalen-2-ylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;1,8-diphenylphenanthrene
CID 162212406

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine (CID 171607645) is 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(ccc6ccc7sc(-c8ccc9ccccc9c8)nc7c65)c4)cc3)cc21.
What is the InChIKey of 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine?
The InChIKey is YODCGBIADMCUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S/c1-52(2)46-15-9-8-14-44(46)45-28-26-42(32-47(45)52)54(40-12-4-3-5-13-40)41-24-20-34(21-25-41)37-22-27-43-38(30-37)18-17-35-23-29-48-50(49(35)43)53-51(55-48)39-19-16-33-10-6-7-11-36(33)31-39/h3-32H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine?
9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine has a molecular weight of 720.94 g/mol, XLogP of 14.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine is sourced from PubChem (CID 171607645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).