N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine

C47H31NS — CID 135195862

IUPACN-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
SMILESc1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C47H31NS/c1-3-16-32(17-4-1)47(42-27-12-9-22-36(42)37-23-10-13-28-43(37)47)33-18-15-21-35(30-33)48(34-19-5-2-6-20-34)44-31-41-39-25-11-14-29-45(39)49-46(41)40-26-8-7-24-38(40)44/h1-31H
InChIKeyZMPWUPPZURZZHY-UHFFFAOYSA-N
MW641.84 g/mol
LogP13.04
Rot. Bonds5

About N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine

N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine (PubChem CID 135195862) has the molecular formula C47H31NS and a molecular weight of 641.84 g/mol. Its IUPAC name is N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
PubChem CID135195862
Molecular FormulaC47H31NS
Molecular Weight641.84 g/mol
Exact Mass641.22
IUPAC NameN-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
SMILESc1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C47H31NS/c1-3-16-32(17-4-1)47(42-27-12-9-22-36(42)37-23-10-13-28-43(37)47)33-18-15-21-35(30-33)48(34-19-5-2-6-20-34)44-31-41-39-25-11-14-29-45(39)49-46(41)40-26-8-7-24-38(40)44/h1-31H
InChIKeyZMPWUPPZURZZHY-UHFFFAOYSA-N
XLogP13.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline
CID 121391749
1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 155096793
N-(4-cyclohexa-1,3,4,5-tetraen-1-ylphenyl)-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-amine
CID 126701594
8-N,22-N-di(dibenzothiophen-4-yl)-8-N,22-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-5,15,25-trioxaheptacyclo[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-dodecaene-8,22-diamine
CID 170235198
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 118405991
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine
CID 153433797
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,5-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675334

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine?
The IUPAC name of N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine (CID 135195862) is N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine.
What is the SMILES notation for N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine?
The canonical SMILES for N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine is c1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc3c4ccccc4sc3c3ccccc23)cc1.
What is the InChIKey of N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine?
The InChIKey is ZMPWUPPZURZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31NS/c1-3-16-32(17-4-1)47(42-27-12-9-22-36(42)37-23-10-13-28-43(37)47)33-18-15-21-35(30-33)48(34-19-5-2-6-20-34)44-31-41-39-25-11-14-29-45(39)49-46(41)40-26-8-7-24-38(40)44/h1-31H.
What are the key properties of N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine?
N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine has a molecular weight of 641.84 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine is sourced from PubChem (CID 135195862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).