5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C61H36N4S — CID 121340687

IUPAC5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3cccc4cccnc34)nc(-c3cccc4cccnc34)c2)cc1
InChIInChI=1S/C61H36N4S/c1-2-11-37(12-3-1)41-24-26-57-53(31-41)54-35-51-46-19-5-4-18-45(46)50-32-42(44-20-8-15-40-27-30-66-61(40)44)23-25-47(50)52(51)36-58(54)65(57)43-33-55(48-21-6-13-38-16-9-28-62-59(38)48)64-56(34-43)49-22-7-14-39-17-10-29-63-60(39)49/h1-36H
InChIKeyVZBLGJYDCZLESI-UHFFFAOYSA-N
MW857.05 g/mol
LogP16.62
Rot. Bonds5

About 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340687) has the molecular formula C61H36N4S and a molecular weight of 857.05 g/mol. Its IUPAC name is 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121340687
Molecular FormulaC61H36N4S
Molecular Weight857.05 g/mol
Exact Mass856.27
IUPAC Name5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3cccc4cccnc34)nc(-c3cccc4cccnc34)c2)cc1
InChIInChI=1S/C61H36N4S/c1-2-11-37(12-3-1)41-24-26-57-53(31-41)54-35-51-46-19-5-4-18-45(46)50-32-42(44-20-8-15-40-27-30-66-61(40)44)23-25-47(50)52(51)36-58(54)65(57)43-33-55(48-21-6-13-38-16-9-28-62-59(38)48)64-56(34-43)49-22-7-14-39-17-10-29-63-60(39)49/h1-36H
InChIKeyVZBLGJYDCZLESI-UHFFFAOYSA-N
XLogP16.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene 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

23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-4-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121346156
11-(9,9-dimethylfluoren-3-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340685
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-8-ylphenyl)carbazole
CID 118133191
23-(2,6-diphenyl-4-pyridinyl)-19-naphthalen-1-yl-5-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340653
23-(2,6-diphenyl-4-pyridinyl)-10-naphthalen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340489
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-quinolin-8-ylcarbazole
CID 164797310
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-10-(9,9-dimethylfluoren-3-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340528
23-(2,6-dinaphthalen-2-yl-4-pyridinyl)-10-(4-methylphenyl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340582
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340509
9-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 58971485
8-[2-[6-(3-quinolin-8-ylphenyl)triphenylen-2-yl]-4-pyridinyl]quinoline
CID 167027860
5-(2,6-diphenyl-4-pyridinyl)-8-(9-phenylcarbazol-2-yl)pyrido[3,2-b]indole
CID 129222031

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121340687) is 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3cccc4cccnc34)nc(-c3cccc4cccnc34)c2)cc1.
What is the InChIKey of 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is VZBLGJYDCZLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4S/c1-2-11-37(12-3-1)41-24-26-57-53(31-41)54-35-51-46-19-5-4-18-45(46)50-32-42(44-20-8-15-40-27-30-66-61(40)44)23-25-47(50)52(51)36-58(54)65(57)43-33-55(48-21-6-13-38-16-9-28-62-59(38)48)64-56(34-43)49-22-7-14-39-17-10-29-63-60(39)49/h1-36H.
What are the key properties of 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 857.05 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-7-yl)-23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).