N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

C46H30N2S — CID 129133997

IUPACN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4N5)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C46H30N2S/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)48(35-25-28-45-41(29-35)38-12-5-7-16-44(38)49-45)34-23-19-32(20-24-34)36-26-27-43-46-39(36)13-8-14-40(46)37-11-4-6-15-42(37)47-43/h1-29,47H
InChIKeyIOTZJRNCHKJHDR-UHFFFAOYSA-N
MW642.83 g/mol
LogP13.74
Rot. Bonds5

About N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 129133997) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID129133997
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4N5)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C46H30N2S/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)48(35-25-28-45-41(29-35)38-12-5-7-16-44(38)49-45)34-23-19-32(20-24-34)36-26-27-43-46-39(36)13-8-14-40(46)37-11-4-6-15-42(37)47-43/h1-29,47H
InChIKeyIOTZJRNCHKJHDR-UHFFFAOYSA-N
XLogP13.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine with MolForge

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Related Compounds

N-[4-(4-amino-5-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 129134049
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-phenyl-N-[4-[3-(15-thia-8-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaen-19-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 163459622
N-(4-naphthalen-2-ylphenyl)-N-phenyl-9-(4-phenylnaphthalen-1-yl)dibenzothiophen-2-amine
CID 166055489
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 129133997) is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4N5)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is IOTZJRNCHKJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)48(35-25-28-45-41(29-35)38-12-5-7-16-44(38)49-45)34-23-19-32(20-24-34)36-26-27-43-46-39(36)13-8-14-40(46)37-11-4-6-15-42(37)47-43/h1-29,47H.
What are the key properties of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 642.83 g/mol, XLogP of 13.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 129133997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).