4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline

C48H29NO2S — CID 170535734

IUPAC4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)c4oc5ccc6oc7ccccc7c6c5c4c3)cc2)cc1
InChIInChI=1S/C48H29NO2S/c1-3-12-32(13-4-1)49(33-14-5-2-6-15-33)34-24-22-30(23-25-34)31-28-39(37-19-11-18-36-35-16-8-10-21-44(35)52-48(36)37)47-40(29-31)46-43(51-47)27-26-42-45(46)38-17-7-9-20-41(38)50-42/h1-29H
InChIKeyCHCXACICMSNGIS-UHFFFAOYSA-N
MW683.83 g/mol
LogP14.66
Rot. Bonds5

About 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline

4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline (PubChem CID 170535734) has the molecular formula C48H29NO2S and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
PubChem CID170535734
Molecular FormulaC48H29NO2S
Molecular Weight683.83 g/mol
Exact Mass683.19
IUPAC Name4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)c4oc5ccc6oc7ccccc7c6c5c4c3)cc2)cc1
InChIInChI=1S/C48H29NO2S/c1-3-12-32(13-4-1)49(33-14-5-2-6-15-33)34-24-22-30(23-25-34)31-28-39(37-19-11-18-36-35-16-8-10-21-44(35)52-48(36)37)47-40(29-31)46-43(51-47)27-26-42-45(46)38-17-7-9-20-41(38)50-42/h1-29H
InChIKeyCHCXACICMSNGIS-UHFFFAOYSA-N
XLogP14.66
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
CID 170536038
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N-[4-[4-[9-[4-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-1-ylphenyl)anilino)phenyl]dibenzofuran-4-yl]dibenzofuran-1-yl]phenyl]-N-(4-dibenzofuran-1-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)aniline
CID 167213699
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
N-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
CID 154961714
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 170536229
4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
CID 170535844

Frequently Asked Questions

What is the IUPAC name of 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline (CID 170535734) is 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)c4oc5ccc6oc7ccccc7c6c5c4c3)cc2)cc1.
What is the InChIKey of 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?
The InChIKey is CHCXACICMSNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NO2S/c1-3-12-32(13-4-1)49(33-14-5-2-6-15-33)34-24-22-30(23-25-34)31-28-39(37-19-11-18-36-35-16-8-10-21-44(35)52-48(36)37)47-40(29-31)46-43(51-47)27-26-42-45(46)38-17-7-9-20-41(38)50-42/h1-29H.
What are the key properties of 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?
4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline has a molecular weight of 683.83 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline is sourced from PubChem (CID 170535734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).