7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C100H54N4O2S2 — CID 163652651

About 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 163652651) has the molecular formula C100H54N4O2S2 and a molecular weight of 1407.69 g/mol. Its IUPAC name is 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

• Compound Name: 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• PubChem CID: 163652651
• Molecular Formula: C100H54N4O2S2
• Molecular Weight: 1407.69 g/mol
• Exact Mass: 1406.37
• IUPAC Name: 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6cc(-c7cc8c9c(cccc9c7)-c7c(-c9ccccc9)nc(-c9cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc(-c%10ccc%11oc%12ccccc%12c%11c%10)c9)nc7-8)ccc6c5c4)c3)nc3c2-c2cccc4cccc-3c24)cc1
• InChI: InChI=1S/C100H54N4O2S2/c1-3-16-56(17-4-1)95-93-75-26-13-20-55-21-14-28-77(91(55)75)97(93)103-99(101-95)69-47-66(60-35-40-88-80(51-60)73-25-9-12-31-87(73)107-88)44-67(48-69)61-36-41-89-81(52-61)74-37-32-62(54-90(74)108-89)68-42-63-22-15-27-76-92(63)82(53-68)98-94(76)96(57-18-5-2-6-19-57)102-100(104-98)70-45-64(58-33-38-85-78(49-58)71-23-7-10-29-83(71)105-85)43-65(46-70)59-34-39-86-79(50-59)72-24-8-11-30-84(72)106-86/h1-54H
• InChIKey: INNRRFVFEMNZKC-UHFFFAOYSA-N
• XLogP: 28.41
• TPSA: 77.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.69
LogP ≤ 5	28.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The IUPAC name of 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 163652651) is 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

What is the SMILES notation for 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The canonical SMILES for 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6cc(-c7cc8c9c(cccc9c7)-c7c(-c9ccccc9)nc(-c9cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc(-c%10ccc%11oc%12ccccc%12c%11c%10)c9)nc7-8)ccc6c5c4)c3)nc3c2-c2cccc4cccc-3c24)cc1.

What is the InChIKey of 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The InChIKey is INNRRFVFEMNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H54N4O2S2/c1-3-16-56(17-4-1)95-93-75-26-13-20-55-21-14-28-77(91(55)75)97(93)103-99(101-95)69-47-66(60-35-40-88-80(51-60)73-25-9-12-31-87(73)107-88)44-67(48-69)61-36-41-89-81(52-61)74-37-32-62(54-90(74)108-89)68-42-63-22-15-27-76-92(63)82(53-68)98-94(76)96(57-18-5-2-6-19-57)102-100(104-98)70-45-64(58-33-38-85-78(49-58)71-23-7-10-29-83(71)105-85)43-65(46-70)59-34-39-86-79(50-59)72-24-8-11-30-84(72)106-86/h1-54H.

What are the key properties of 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 1407.69 g/mol, XLogP of 28.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[3-dibenzothiophen-2-yl-5-(14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-12-yl)phenyl]dibenzothiophen-3-yl]-12-[3,5-di(dibenzofuran-2-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 163652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).