5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C65H44N2S2 — CID 118633739

IUPAC5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3c3cccc1c23
InChIInChI=1S/C65H44N2S2/c1-65(2)54-30-16-27-48-53-39-44(66(42-21-8-4-9-22-42)56-31-17-28-50-46-25-12-14-33-58(46)68-63(50)56)35-37-49(53)60(41-19-6-3-7-20-41)62(61(48)54)52-38-36-45(40-55(52)65)67(43-23-10-5-11-24-43)57-32-18-29-51-47-26-13-15-34-59(47)69-64(51)57/h3-40H,1-2H3
InChIKeyYUGZAHQYRKAECW-UHFFFAOYSA-N
MW917.22 g/mol
LogP19.64
Rot. Bonds7

About 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633739) has the molecular formula C65H44N2S2 and a molecular weight of 917.22 g/mol. Its IUPAC name is 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

Compound Name5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
PubChem CID118633739
Molecular FormulaC65H44N2S2
Molecular Weight917.22 g/mol
Exact Mass916.29
IUPAC Name5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3c3cccc1c23
InChIInChI=1S/C65H44N2S2/c1-65(2)54-30-16-27-48-53-39-44(66(42-21-8-4-9-22-42)56-31-17-28-50-46-25-12-14-33-58(46)68-63(50)56)35-37-49(53)60(41-19-6-3-7-20-41)62(61(48)54)52-38-36-45(40-55(52)65)67(43-23-10-5-11-24-43)57-32-18-29-51-47-26-13-15-34-59(47)69-64(51)57/h3-40H,1-2H3
InChIKeyYUGZAHQYRKAECW-UHFFFAOYSA-N
XLogP19.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.22
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine with MolForge

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Related Compounds

5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633744
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130465215
N-[4-(4-phenylphenyl)phenyl]-N-(6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-yl)dibenzothiophen-4-amine
CID 138455824
N-(9,10-diphenylphenanthren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 169062004
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
N-(9,9-dimethylfluoren-2-yl)-N-(9-methyl-5,9-diphenylfluoren-2-yl)dibenzothiophen-4-amine
CID 167218672
5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633670
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633681
N-dibenzothiophen-4-yl-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-thioxanthene]-2'-amine
CID 163492008
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
CID 121431423

Frequently Asked Questions

What is the IUPAC name of 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The IUPAC name of 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633739) is 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.
What is the SMILES notation for 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The canonical SMILES for 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3c3cccc1c23.
What is the InChIKey of 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The InChIKey is YUGZAHQYRKAECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2S2/c1-65(2)54-30-16-27-48-53-39-44(66(42-21-8-4-9-22-42)56-31-17-28-50-46-25-12-14-33-58(46)68-63(50)56)35-37-49(53)60(41-19-6-3-7-20-41)62(61(48)54)52-38-36-45(40-55(52)65)67(43-23-10-5-11-24-43)57-32-18-29-51-47-26-13-15-34-59(47)69-64(51)57/h3-40H,1-2H3.
What are the key properties of 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 917.22 g/mol, XLogP of 19.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).