N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine

C49H38N2S — CID 129095470

IUPACN-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESCN1c2c(ccc3ccc4cc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc4c23)SC1c1ccccc1
InChIInChI=1S/C49H38N2S/c1-49(2)43-17-11-10-16-41(43)42-28-26-39(31-44(42)49)51(37-23-20-33(21-24-37)32-12-6-4-7-13-32)38-25-27-40-36(30-38)19-18-34-22-29-45-47(46(34)40)50(3)48(52-45)35-14-8-5-9-15-35/h4-31,48H,1-3H3
InChIKeyYGDFADAEEFWYRA-UHFFFAOYSA-N
MW686.92 g/mol
LogP13.68
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine

N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine (PubChem CID 129095470) has the molecular formula C49H38N2S and a molecular weight of 686.92 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine
PubChem CID129095470
Molecular FormulaC49H38N2S
Molecular Weight686.92 g/mol
Exact Mass686.28
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESCN1c2c(ccc3ccc4cc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc4c23)SC1c1ccccc1
InChIInChI=1S/C49H38N2S/c1-49(2)43-17-11-10-16-41(43)42-28-26-39(31-44(42)49)51(37-23-20-33(21-24-37)32-12-6-4-7-13-32)38-25-27-40-36(30-38)19-18-34-22-29-45-47(46(34)40)50(3)48(52-45)35-14-8-5-9-15-35/h4-31,48H,1-3H3
InChIKeyYGDFADAEEFWYRA-UHFFFAOYSA-N
XLogP13.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 513.68
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

4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
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-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167184258
N-(4-benzo[c]phenanthren-6-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 167184350
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170140151
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721855
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-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
24,24-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine
CID 164721921

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine (CID 129095470) is N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine is CN1c2c(ccc3ccc4cc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc4c23)SC1c1ccccc1.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine?
The InChIKey is YGDFADAEEFWYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2S/c1-49(2)43-17-11-10-16-41(43)42-28-26-39(31-44(42)49)51(37-23-20-33(21-24-37)32-12-6-4-7-13-32)38-25-27-40-36(30-38)19-18-34-22-29-45-47(46(34)40)50(3)48(52-45)35-14-8-5-9-15-35/h4-31,48H,1-3H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine?
N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine has a molecular weight of 686.92 g/mol, XLogP of 13.68, 5 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)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine is sourced from PubChem (CID 129095470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).