4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

C42H24F3NOS — CID 164949715

IUPAC4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
SMILESFc1cc(F)c(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)cc2)c(F)c1
InChIInChI=1S/C42H24F3NOS/c43-27-23-34(44)39(35(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-12-37-40(31)41-38(48-37)22-21-33-32-9-4-5-11-36(32)47-42(33)41/h1-24H
InChIKeyBUMQIVDFEOUACO-UHFFFAOYSA-N
MW647.72 g/mol
LogP13.18
Rot. Bonds5

About 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (PubChem CID 164949715) has the molecular formula C42H24F3NOS and a molecular weight of 647.72 g/mol. Its IUPAC name is 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.

Molecular Properties

Compound Name4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
PubChem CID164949715
Molecular FormulaC42H24F3NOS
Molecular Weight647.72 g/mol
Exact Mass647.15
IUPAC Name4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
SMILESFc1cc(F)c(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)cc2)c(F)c1
InChIInChI=1S/C42H24F3NOS/c43-27-23-34(44)39(35(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-12-37-40(31)41-38(48-37)22-21-33-32-9-4-5-11-36(32)47-42(33)41/h1-24H
InChIKeyBUMQIVDFEOUACO-UHFFFAOYSA-N
XLogP13.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline with MolForge

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Related Compounds

N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
CID 164992674
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165031929
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 164952345
N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
CID 170040489
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631
N-dibenzofuran-4-yl-N-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]dibenzofuran-4-amine
CID 164965115
N,N-bis(4-naphthalen-2-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)aniline;2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 165101674
N,N-diphenyl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164993242
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164973478
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 165040443
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350

Frequently Asked Questions

What is the IUPAC name of 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The IUPAC name of 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (CID 164949715) is 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.
What is the SMILES notation for 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The canonical SMILES for 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is Fc1cc(F)c(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)cc2)c(F)c1.
What is the InChIKey of 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The InChIKey is BUMQIVDFEOUACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F3NOS/c43-27-23-34(44)39(35(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-12-37-40(31)41-38(48-37)22-21-33-32-9-4-5-11-36(32)47-42(33)41/h1-24H.
What are the key properties of 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline has a molecular weight of 647.72 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is sourced from PubChem (CID 164949715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).