N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine

C59H44N2S — CID 155240655

IUPACN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3Cc3ccccc3N(c3ccccc3)c3ccccc3C4)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C59H44N2S/c1-59(2)50-28-12-10-25-46(50)47-35-34-44(38-51(47)59)61(55-32-17-27-49-48-26-11-15-33-56(48)62-58(49)55)54-31-16-21-42-37-41-20-8-14-30-53(41)60(43-22-4-3-5-23-43)52-29-13-7-19-40(52)36-39-18-6-9-24-45(39)57(42)54/h3-35,38H,36-37H2,1-2H3
InChIKeyBTPRCFXNQHZIAV-UHFFFAOYSA-N
MW813.08 g/mol
LogP16.46
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine

N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine (PubChem CID 155240655) has the molecular formula C59H44N2S and a molecular weight of 813.08 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine
PubChem CID155240655
Molecular FormulaC59H44N2S
Molecular Weight813.08 g/mol
Exact Mass812.32
IUPAC NameN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3Cc3ccccc3N(c3ccccc3)c3ccccc3C4)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C59H44N2S/c1-59(2)50-28-12-10-25-46(50)47-35-34-44(38-51(47)59)61(55-32-17-27-49-48-26-11-15-33-56(48)62-58(49)55)54-31-16-21-42-37-41-20-8-14-30-53(41)60(43-22-4-3-5-23-43)52-29-13-7-19-40(52)36-39-18-6-9-24-45(39)57(42)54/h3-35,38H,36-37H2,1-2H3
InChIKeyBTPRCFXNQHZIAV-UHFFFAOYSA-N
XLogP16.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 147879368
N-(9,9-dimethylfluoren-2-yl)-N-[4-(1,6,13-triphenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]dibenzothiophen-4-amine
CID 168750843
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-amine
CID 167177573
N-(9,9-dimethylfluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(9H-fluoren-4-yl)dibenzothiophen-2-amine
CID 145007022
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N-(2-dibenzothiophen-4-yl-3-naphthalen-1-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 167293399
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
CID 170656180
N-(9,9-dimethylfluoren-2-yl)-N-(9-methyl-5,9-diphenylfluoren-2-yl)dibenzothiophen-4-amine
CID 167218672
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9-methyl-9-phenylfluoren-2-yl)dibenzothiophen-4-amine
CID 170138694
N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
CID 167232236
N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
CID 177294684

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine (CID 155240655) is N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3Cc3ccccc3N(c3ccccc3)c3ccccc3C4)c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine?
The InChIKey is BTPRCFXNQHZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2S/c1-59(2)50-28-12-10-25-46(50)47-35-34-44(38-51(47)59)61(55-32-17-27-49-48-26-11-15-33-56(48)62-58(49)55)54-31-16-21-42-37-41-20-8-14-30-53(41)60(43-22-4-3-5-23-43)52-29-13-7-19-40(52)36-39-18-6-9-24-45(39)57(42)54/h3-35,38H,36-37H2,1-2H3.
What are the key properties of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine?
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine has a molecular weight of 813.08 g/mol, XLogP of 16.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-15-azapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-3-amine is sourced from PubChem (CID 155240655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).