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

C53H33NS — CID 126701594

IUPACN-(4-cyclohexa-1,3,4,5-tetraen-1-ylphenyl)-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-amine
SMILESC1=C=CC(c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)=CC=1
InChIInChI=1S/C53H33NS/c1-3-15-36(16-4-1)37-29-31-40(32-30-37)54(50-27-14-24-46-44(50)33-34-47-45-23-9-12-28-51(45)55-52(46)47)41-20-13-19-39(35-41)53(38-17-5-2-6-18-38)48-25-10-7-21-42(48)43-22-8-11-26-49(43)53/h2-3,5-35H
InChIKeySUFWKEKQMKFWHO-UHFFFAOYSA-N
MW715.92 g/mol
LogP14.30
Rot. Bonds6

About 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

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 (PubChem CID 126701594) has the molecular formula C53H33NS and a molecular weight of 715.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-cyclohexa-1,3,4,5-tetraen-1-ylphenyl)-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-amine
PubChem CID126701594
Molecular FormulaC53H33NS
Molecular Weight715.92 g/mol
Exact Mass715.23
IUPAC NameN-(4-cyclohexa-1,3,4,5-tetraen-1-ylphenyl)-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-amine
SMILESC1=C=CC(c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)=CC=1
InChIInChI=1S/C53H33NS/c1-3-15-36(16-4-1)37-29-31-40(32-30-37)54(50-27-14-24-46-44(50)33-34-47-45-23-9-12-28-51(45)55-52(46)47)41-20-13-19-39(35-41)53(38-17-5-2-6-18-38)48-25-10-7-21-42(48)43-22-8-11-26-49(43)53/h2-3,5-35H
InChIKeySUFWKEKQMKFWHO-UHFFFAOYSA-N
XLogP14.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
CID 135195862
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
N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163549331
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
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-(4-dibenzothiophen-4-ylphenyl)-N-(2,5-diphenylphenyl)-9,9-diphenylfluoren-2-amine
CID 122675334
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-dibenzothiophen-4-yl-8-(9-phenylfluoren-9-yl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 163497598
N-phenyl-2-[2-[8-(9-phenylfluoren-9-yl)dibenzothiophen-4-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 163581266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C=CC(c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)=CC=1.
What is the InChIKey of 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?
The InChIKey is SUFWKEKQMKFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33NS/c1-3-15-36(16-4-1)37-29-31-40(32-30-37)54(50-27-14-24-46-44(50)33-34-47-45-23-9-12-28-51(45)55-52(46)47)41-20-13-19-39(35-41)53(38-17-5-2-6-18-38)48-25-10-7-21-42(48)43-22-8-11-26-49(43)53/h2-3,5-35H.
What are the key properties of 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?
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 has a molecular weight of 715.92 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126701594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).