4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline

C56H36N2S — CID 129134093

IUPAC4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)cc3)cc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C56H36N2S/c1-2-14-44(15-3-1)57(46-29-24-39(25-30-46)43-26-33-55-51(35-43)48-16-6-7-19-54(48)59-55)45-27-20-37(21-28-45)38-22-31-47(32-23-38)58-52-18-9-13-40-12-8-17-49(56(40)52)50-34-41-10-4-5-11-42(41)36-53(50)58/h1-36H
InChIKeyFNFXFBBASOMWLE-UHFFFAOYSA-N
MW768.99 g/mol
LogP16.61
Rot. Bonds6

About 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline

4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline (PubChem CID 129134093) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
PubChem CID129134093
Molecular FormulaC56H36N2S
Molecular Weight768.99 g/mol
Exact Mass768.26
IUPAC Name4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)cc3)cc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C56H36N2S/c1-2-14-44(15-3-1)57(46-29-24-39(25-30-46)43-26-33-55-51(35-43)48-16-6-7-19-54(48)59-55)45-27-20-37(21-28-45)38-22-31-47(32-23-38)58-52-18-9-13-40-12-8-17-49(56(40)52)50-34-41-10-4-5-11-42(41)36-53(50)58/h1-36H
InChIKeyFNFXFBBASOMWLE-UHFFFAOYSA-N
XLogP16.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline with MolForge

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Related Compounds

1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807
N-[7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-9,9-dimethylfluoren-2-yl]-N-(3-phenylphenyl)dibenzofuran-2-amine;7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-phenylfluoren-2-amine;3-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline;4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline;N-[4-[3-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[3-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[3-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 159483012
N-[4-[4-(8-naphthalen-1-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 118532737
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129134063
N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine
CID 167004461
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
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-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264

Frequently Asked Questions

What is the IUPAC name of 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline?
The IUPAC name of 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline (CID 129134093) is 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline?
The canonical SMILES for 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)cc3)cc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline?
The InChIKey is FNFXFBBASOMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S/c1-2-14-44(15-3-1)57(46-29-24-39(25-30-46)43-26-33-55-51(35-43)48-16-6-7-19-54(48)59-55)45-27-20-37(21-28-45)38-22-31-47(32-23-38)58-52-18-9-13-40-12-8-17-49(56(40)52)50-34-41-10-4-5-11-42(41)36-53(50)58/h1-36H.
What are the key properties of 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline?
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline has a molecular weight of 768.99 g/mol, XLogP of 16.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 129134093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).