2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C183H105N3O7S2 — CID 160562009

IUPAC2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7oc8ccccc8c67)cc(-c6cccc7oc8ccccc8c67)c5)cc4)c4c(cc23)oc2ccccc24)cc1
InChIInChI=1S/2C61H35NO3.C61H35NOS2/c1-2-14-38(15-3-1)61-48-35-55-60(47-19-7-11-25-52(47)65-55)56(59(48)44-16-4-8-22-49(44)62-61)37-30-28-36(29-31-37)39-32-40(42-20-12-26-53-57(42)45-17-5-9-23-50(45)63-53)34-41(33-39)43-21-13-27-54-58(43)46-18-6-10-24-51(46)64-54;1-2-12-38(13-3-1)61-50-35-57-60(47-17-7-11-21-54(47)65-57)58(59(50)46-16-4-8-18-51(46)62-61)37-24-22-36(23-25-37)41-30-42(39-26-28-55-48(33-39)44-14-5-9-19-52(44)63-55)32-43(31-41)40-27-29-56-49(34-40)45-15-6-10-20-53(45)64-56;1-2-14-38(15-3-1)59-50-35-53-58(49-19-5-9-25-52(49)63-53)56(57(50)48-18-4-8-24-51(48)62-59)37-30-28-36(29-31-37)39-32-40(42-20-12-22-46-44-16-6-10-26-54(44)64-60(42)46)34-41(33-39)43-21-13-23-47-45-17-7-11-27-55(45)65-61(43)47/h3*1-35H
InChIKeyQZKZQMBAZWZLQX-UHFFFAOYSA-N
MW2522.00 g/mol
LogP53.20
Rot. Bonds15

About 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 160562009) has the molecular formula C183H105N3O7S2 and a molecular weight of 2522.00 g/mol. Its IUPAC name is 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID160562009
Molecular FormulaC183H105N3O7S2
Molecular Weight2522.00 g/mol
Exact Mass2519.74
IUPAC Name2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7oc8ccccc8c67)cc(-c6cccc7oc8ccccc8c67)c5)cc4)c4c(cc23)oc2ccccc24)cc1
InChIInChI=1S/2C61H35NO3.C61H35NOS2/c1-2-14-38(15-3-1)61-48-35-55-60(47-19-7-11-25-52(47)65-55)56(59(48)44-16-4-8-22-49(44)62-61)37-30-28-36(29-31-37)39-32-40(42-20-12-26-53-57(42)45-17-5-9-23-50(45)63-53)34-41(33-39)43-21-13-27-54-58(43)46-18-6-10-24-51(46)64-54;1-2-12-38(13-3-1)61-50-35-57-60(47-17-7-11-21-54(47)65-57)58(59(50)46-16-4-8-18-51(46)62-61)37-24-22-36(23-25-37)41-30-42(39-26-28-55-48(33-39)44-14-5-9-19-52(44)63-55)32-43(31-41)40-27-29-56-49(34-40)45-15-6-10-20-53(45)64-56;1-2-14-38(15-3-1)59-50-35-53-58(49-19-5-9-25-52(49)63-53)56(57(50)48-18-4-8-24-51(48)62-59)37-30-28-36(29-31-37)39-32-40(42-20-12-22-46-44-16-6-10-26-54(44)64-60(42)46)34-41(33-39)43-21-13-23-47-45-17-7-11-27-55(45)65-61(43)47/h3*1-35H
InChIKeyQZKZQMBAZWZLQX-UHFFFAOYSA-N
XLogP53.20
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms195
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002522.00
LogP ≤ 553.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 160562009) is 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7c6sc6ccccc67)cc(-c6cccc7c6sc6ccccc67)c5)cc4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cc(-c6cccc7oc8ccccc8c67)cc(-c6cccc7oc8ccccc8c67)c5)cc4)c4c(cc23)oc2ccccc24)cc1.
What is the InChIKey of 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is QZKZQMBAZWZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C61H35NO3.C61H35NOS2/c1-2-14-38(15-3-1)61-48-35-55-60(47-19-7-11-25-52(47)65-55)56(59(48)44-16-4-8-22-49(44)62-61)37-30-28-36(29-31-37)39-32-40(42-20-12-26-53-57(42)45-17-5-9-23-50(45)63-53)34-41(33-39)43-21-13-27-54-58(43)46-18-6-10-24-51(46)64-54;1-2-12-38(13-3-1)61-50-35-57-60(47-17-7-11-21-54(47)65-57)58(59(50)46-16-4-8-18-51(46)62-61)37-24-22-36(23-25-37)41-30-42(39-26-28-55-48(33-39)44-14-5-9-19-52(44)63-55)32-43(31-41)40-27-29-56-49(34-40)45-15-6-10-20-53(45)64-56;1-2-14-38(15-3-1)59-50-35-53-58(49-19-5-9-25-52(49)63-53)56(57(50)48-18-4-8-24-51(48)62-59)37-30-28-36(29-31-37)39-32-40(42-20-12-22-46-44-16-6-10-26-54(44)64-60(42)46)34-41(33-39)43-21-13-23-47-45-17-7-11-27-55(45)65-61(43)47/h3*1-35H.
What are the key properties of 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2522.00 g/mol, XLogP of 53.20, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-di(dibenzofuran-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 160562009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).