16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

C234H147N15O4S2 — CID 157379029

About 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 157379029) has the molecular formula C234H147N15O4S2 and a molecular weight of 3296.98 g/mol. Its IUPAC name is 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 157379029
• Molecular Formula: C234H147N15O4S2
• Molecular Weight: 3296.98 g/mol
• Exact Mass: 3294.12
• IUPAC Name: 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2c1c(-c1ccccc1)nc1c2ccc2c3c(c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nc21)C(C)(C)c1ccccc1-3.CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc4c3nc21.[C-]#[N+]c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc(-c3ccc(-c4ccc5ccc6ccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)nc6c5n4)cc3)cn2)nc1.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C58H34N4O2.C54H38N2O.C46H28N4S.C39H26N2O.C37H21N3S/c1-2-11-39(12-3-1)58-61-50(36-24-22-35(23-25-36)49-29-28-38-27-26-37-13-10-30-59-54(37)55(38)60-49)34-51(62-58)42-32-40(43-16-8-18-47-45-14-4-6-20-52(45)63-56(43)47)31-41(33-42)44-17-9-19-48-46-15-5-7-21-53(46)64-57(44)48;1-53(2)41-22-11-8-18-37(41)44-39-29-30-40-45-38-19-9-12-23-42(38)54(3,4)47(45)49(56-51(40)50(39)55-48(46(44)53)32-15-6-5-7-16-32)33-27-25-31(26-28-33)34-20-14-21-36-35-17-10-13-24-43(35)57-52(34)36;1-2-13-43-37(9-1)38-11-6-10-36(46(38)51-43)33-7-5-8-34(27-33)40-24-21-32-19-18-31-20-23-39(49-44(31)45(32)50-40)30-16-14-29(15-17-30)35-22-25-42(48-28-35)41-12-3-4-26-47-41;1-39(2)32-9-5-3-7-28(32)31-22-27-16-15-25-17-19-33(40-36(25)37(27)41-38(31)39)24-13-11-23(12-14-24)26-18-20-35-30(21-26)29-8-4-6-10-34(29)42-35;1-38-28-19-15-25(16-20-28)33-22-18-27-14-13-26-17-21-32(39-35(26)36(27)40-33)24-11-9-23(10-12-24)29-6-4-7-31-30-5-2-3-8-34(30)41-37(29)31/h1-34H;5-30H,1-4H3;1-28H;3-22H,1-2H3;2-22H
• InChIKey: BKQSOEHNJBVMKK-UHFFFAOYSA-N
• XLogP: 62.97
• TPSA: 237.38 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3296.98
LogP ≤ 5	62.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 157379029) is 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2c1c(-c1ccccc1)nc1c2ccc2c3c(c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)nc21)C(C)(C)c1ccccc1-3.CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc4c3nc21.[C-]#[N+]c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc(-c3ccc(-c4ccc5ccc6ccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)nc6c5n4)cc3)cn2)nc1.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.

What is the InChIKey of 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The InChIKey is BKQSOEHNJBVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2.C54H38N2O.C46H28N4S.C39H26N2O.C37H21N3S/c1-2-11-39(12-3-1)58-61-50(36-24-22-35(23-25-36)49-29-28-38-27-26-37-13-10-30-59-54(37)55(38)60-49)34-51(62-58)42-32-40(43-16-8-18-47-45-14-4-6-20-52(45)63-56(43)47)31-41(33-42)44-17-9-19-48-46-15-5-7-21-53(46)64-57(44)48;1-53(2)41-22-11-8-18-37(41)44-39-29-30-40-45-38-19-9-12-23-42(38)54(3,4)47(45)49(56-51(40)50(39)55-48(46(44)53)32-15-6-5-7-16-32)33-27-25-31(26-28-33)34-20-14-21-36-35-17-10-13-24-43(35)57-52(34)36;1-2-13-43-37(9-1)38-11-6-10-36(46(38)51-43)33-7-5-8-34(27-33)40-24-21-32-19-18-31-20-23-39(49-44(31)45(32)50-40)30-16-14-29(15-17-30)35-22-25-42(48-28-35)41-12-3-4-26-47-41;1-39(2)32-9-5-3-7-28(32)31-22-27-16-15-25-17-19-33(40-36(25)37(27)41-38(31)39)24-13-11-23(12-14-24)26-18-20-35-30(21-26)29-8-4-6-10-34(29)42-35;1-38-28-19-15-25(16-20-28)33-22-18-27-14-13-26-17-21-32(39-35(26)36(27)40-33)24-11-9-23(10-12-24)29-6-4-7-31-30-5-2-3-8-34(30)41-37(29)31/h1-34H;5-30H,1-4H3;1-28H;3-22H,1-2H3;2-22H.

What are the key properties of 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 3296.98 g/mol, XLogP of 62.97, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzofuran-2-ylphenyl)-10,10-dimethyl-12,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(4-dibenzofuran-4-ylphenyl)-6,6,25,25-tetramethyl-27-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene;2-(4-dibenzothiophen-4-ylphenyl)-9-(4-isocyanophenyl)-1,10-phenanthroline;2-(3-dibenzothiophen-4-ylphenyl)-9-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 157379029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).