4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

C168H110N6O3S3 — CID 159169915

About 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 159169915) has the molecular formula C168H110N6O3S3 and a molecular weight of 2356.97 g/mol. Its IUPAC name is 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
• PubChem CID: 159169915
• Molecular Formula: C168H110N6O3S3
• Molecular Weight: 2356.97 g/mol
• Exact Mass: 2354.78
• IUPAC Name: 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
• SMILES: c1ccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4cccc5ccccc45)cc3)c(-c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)c(-c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3)cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)cc1
• InChI: InChI=1S/C62H40N2O2.C58H38N2S2.C48H32N2OS/c1-4-16-45(17-5-1)63(46-18-6-2-7-19-46)49-36-44(37-50(39-49)64(47-20-8-3-9-21-47)48-33-34-54-53-24-14-15-27-58(53)65-60(54)40-48)42-30-28-41(29-31-42)43-32-35-59-57(38-43)61-55-25-12-10-22-51(55)52-23-11-13-26-56(52)62(61)66-59;1-3-16-42(17-4-1)59(46-31-33-51-49-21-9-11-24-55(49)62-58(51)38-46)45-32-34-54(52(37-45)41-28-35-57-53(36-41)50-22-10-12-25-56(50)61-57)60(43-18-5-2-6-19-43)44-29-26-40(27-30-44)48-23-13-15-39-14-7-8-20-47(39)48;1-4-14-34(15-5-1)49(38-25-27-40-39-20-10-12-22-45(39)51-46(40)32-38)37-26-28-44(50(35-16-6-2-7-17-35)36-18-8-3-9-19-36)42(31-37)33-24-29-48-43(30-33)41-21-11-13-23-47(41)52-48/h1-40H;1-38H;1-32H
• InChIKey: KLOAFZMEPXZPBU-UHFFFAOYSA-N
• XLogP: 50.48
• TPSA: 58.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.97
LogP ≤ 5	50.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (CID 159169915) is 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is c1ccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4cccc5ccccc45)cc3)c(-c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)c(-c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3)cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)cc1.

What is the InChIKey of 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?

The InChIKey is KLOAFZMEPXZPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2O2.C58H38N2S2.C48H32N2OS/c1-4-16-45(17-5-1)63(46-18-6-2-7-19-46)49-36-44(37-50(39-49)64(47-20-8-3-9-21-47)48-33-34-54-53-24-14-15-27-58(53)65-60(54)40-48)42-30-28-41(29-31-42)43-32-35-59-57(38-43)61-55-25-12-10-22-51(55)52-23-11-13-26-56(52)62(61)66-59;1-3-16-42(17-4-1)59(46-31-33-51-49-21-9-11-24-55(49)62-58(51)38-46)45-32-34-54(52(37-45)41-28-35-57-53(36-41)50-22-10-12-25-56(50)61-57)60(43-18-5-2-6-19-43)44-29-26-40(27-30-44)48-23-13-15-39-14-7-8-20-47(39)48;1-4-14-34(15-5-1)49(38-25-27-40-39-20-10-12-22-45(39)51-46(40)32-38)37-26-28-44(50(35-16-6-2-7-17-35)36-18-8-3-9-19-36)42(31-37)33-24-29-48-43(30-33)41-21-11-13-23-47(41)52-48/h1-40H;1-38H;1-32H.

What are the key properties of 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?

4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 2356.97 g/mol, XLogP of 50.48, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;2-dibenzothiophen-2-yl-4-N-dibenzothiophen-3-yl-1-N-(4-naphthalen-1-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 159169915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).