4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline

C50H32N2S — CID 163563409

IUPAC4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc6sc7ccccc7c6c5)c34)cc2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-36(14-4-1)51(37-15-5-2-6-16-37)38-27-24-34(25-28-38)41-19-11-20-43-49-45(30-26-35-23-22-33-12-7-8-17-40(33)48(35)49)52(50(41)43)39-29-31-47-44(32-39)42-18-9-10-21-46(42)53-47/h1-32H
InChIKeyFTELNVQLQRSTOM-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.59
Rot. Bonds5

About 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline

4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline (PubChem CID 163563409) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline
PubChem CID163563409
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc6sc7ccccc7c6c5)c34)cc2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-36(14-4-1)51(37-15-5-2-6-16-37)38-27-24-34(25-28-38)41-19-11-20-43-49-45(30-26-35-23-22-33-12-7-8-17-40(33)48(35)49)52(50(41)43)39-29-31-47-44(32-39)42-18-9-10-21-46(42)53-47/h1-32H
InChIKeyFTELNVQLQRSTOM-UHFFFAOYSA-N
XLogP14.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N,9-bis(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
CID 163953138
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
CID 163902647
3-(9-dibenzothiophen-2-ylcarbazol-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167196056
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 164790607
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170380029
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
4-(3-carbazol-9-ylphenyl)-N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline;N-(4-carbazol-9-ylphenyl)-N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-phenylaniline;4-(3-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 159549899
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N,4-diphenyl-N-[4-(11-phenylbenzo[c]carbazol-7-yl)phenyl]aniline
CID 177101209
4-dibenzothiophen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168781954

Frequently Asked Questions

What is the IUPAC name of 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline (CID 163563409) is 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc6sc7ccccc7c6c5)c34)cc2)cc1.
What is the InChIKey of 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline?
The InChIKey is FTELNVQLQRSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-13-36(14-4-1)51(37-15-5-2-6-16-37)38-27-24-34(25-28-38)41-19-11-20-43-49-45(30-26-35-23-22-33-12-7-8-17-40(33)48(35)49)52(50(41)43)39-29-31-47-44(32-39)42-18-9-10-21-46(42)53-47/h1-32H.
What are the key properties of 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline?
4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline has a molecular weight of 692.89 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline is sourced from PubChem (CID 163563409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).