N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline

C180H114N6OS2 — CID 158362772

About N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline

N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline (PubChem CID 158362772) has the molecular formula C180H114N6OS2 and a molecular weight of 2441.07 g/mol. Its IUPAC name is N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
• PubChem CID: 158362772
• Molecular Formula: C180H114N6OS2
• Molecular Weight: 2441.07 g/mol
• Exact Mass: 2438.85
• IUPAC Name: N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1
• InChI: InChI=1S/C60H38N2O.2C60H38N2S/c1-2-12-39(13-3-1)40-22-28-44(29-23-40)61(45-30-24-41(25-31-45)43-27-37-57-54(38-43)50-17-9-11-21-56(50)63-57)46-32-34-47(35-33-46)62-55-20-10-8-19-53(55)59-58-48-15-5-4-14-42(48)26-36-51(58)49-16-6-7-18-52(49)60(59)62;1-2-13-39(14-3-1)40-25-30-43(31-26-40)61(44-32-27-42(28-33-44)48-21-12-22-53-50-18-9-11-24-56(50)63-60(48)53)45-34-36-46(37-35-45)62-55-23-10-8-20-54(55)58-57-47-16-5-4-15-41(47)29-38-51(57)49-17-6-7-19-52(49)59(58)62;1-2-12-39(13-3-1)40-22-28-44(29-23-40)61(45-30-24-41(25-31-45)43-27-37-57-54(38-43)50-17-9-11-21-56(50)63-57)46-32-34-47(35-33-46)62-55-20-10-8-19-53(55)59-58-48-15-5-4-14-42(48)26-36-51(58)49-16-6-7-18-52(49)60(59)62/h3*1-38H
• InChIKey: GTQYWJZRLIJPHT-UHFFFAOYSA-N
• XLogP: 51.78
• TPSA: 37.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2441.07
LogP ≤ 5	51.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline?

The IUPAC name of N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline (CID 158362772) is N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline.

What is the SMILES notation for N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline?

The canonical SMILES for N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.

What is the InChIKey of N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline?

The InChIKey is GTQYWJZRLIJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2O.2C60H38N2S/c1-2-12-39(13-3-1)40-22-28-44(29-23-40)61(45-30-24-41(25-31-45)43-27-37-57-54(38-43)50-17-9-11-21-56(50)63-57)46-32-34-47(35-33-46)62-55-20-10-8-19-53(55)59-58-48-15-5-4-14-42(48)26-36-51(58)49-16-6-7-18-52(49)60(59)62;1-2-13-39(14-3-1)40-25-30-43(31-26-40)61(44-32-27-42(28-33-44)48-21-12-22-53-50-18-9-11-24-56(50)63-60(48)53)45-34-36-46(37-35-45)62-55-23-10-8-20-54(55)58-57-47-16-5-4-15-41(47)29-38-51(57)49-17-6-7-19-52(49)59(58)62;1-2-12-39(13-3-1)40-22-28-44(29-23-40)61(45-30-24-41(25-31-45)43-27-37-57-54(38-43)50-17-9-11-21-56(50)63-57)46-32-34-47(35-33-46)62-55-20-10-8-19-53(55)59-58-48-15-5-4-14-42(48)26-36-51(58)49-16-6-7-18-52(49)60(59)62/h3*1-38H.

What are the key properties of N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline?

N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline has a molecular weight of 2441.07 g/mol, XLogP of 51.78, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 158362772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).