N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C46H29NO2S — CID 166986699

IUPACN-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NO2S/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)50-45(39)29-37)36-23-18-32(19-24-36)34-20-27-40-43(28-34)49-42-14-7-11-33-10-6-13-41(48-40)46(33)42/h1-29H
InChIKeyHWOMJBQUGWWKQZ-UHFFFAOYSA-N
MW659.81 g/mol
LogP13.91
Rot. Bonds5

About N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 166986699) has the molecular formula C46H29NO2S and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID166986699
Molecular FormulaC46H29NO2S
Molecular Weight659.81 g/mol
Exact Mass659.19
IUPAC NameN-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NO2S/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)50-45(39)29-37)36-23-18-32(19-24-36)34-20-27-40-43(28-34)49-42-14-7-11-33-10-6-13-41(48-40)46(33)42/h1-29H
InChIKeyHWOMJBQUGWWKQZ-UHFFFAOYSA-N
XLogP13.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine with MolForge

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Related Compounds

N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-[4-(14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118442382

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 166986699) is N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is HWOMJBQUGWWKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO2S/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)50-45(39)29-37)36-23-18-32(19-24-36)34-20-27-40-43(28-34)49-42-14-7-11-33-10-6-13-41(48-40)46(33)42/h1-29H.
What are the key properties of N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 659.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10,12,14(18),15-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 166986699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).