10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole

C137H76F2N4O4S — CID 158292413

About 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole

10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole (PubChem CID 158292413) has the molecular formula C137H76F2N4O4S and a molecular weight of 1912.20 g/mol. Its IUPAC name is 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole.

Molecular Properties

• Compound Name: 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole
• PubChem CID: 158292413
• Molecular Formula: C137H76F2N4O4S
• Molecular Weight: 1912.20 g/mol
• Exact Mass: 1910.56
• IUPAC Name: 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole
• SMILES: Fc1ccc(-c2c(-c3cccc4c3oc3ccccc34)c3ccc4c(oc5ccc6ccccc6c54)c3c3ccccc23)cc1F.c1cc2ccc3ccc(-c4c(-c5cccc6c5sc5ccccc56)c5ccc6c7ccccc7oc6c5c5ccccc45)c4ccc(c1)c2c34.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4ccc5ccccc54)c4ccccc4c4c3ccc3c5cc6ccccc6cc5oc34)n2)cc1
• InChI: InChI=1S/C48H26OS.C47H28N4O.C42H22F2O2/c1-2-14-33-32(13-1)44(35-24-22-29-20-19-27-9-7-10-28-21-23-34(35)43(29)42(27)28)45(39-16-8-15-37-31-12-4-6-18-41(31)50-48(37)39)38-26-25-36-30-11-3-5-17-40(30)49-47(36)46(33)38;1-3-14-30(15-4-1)45-48-46(31-16-5-2-6-17-31)50-47(49-45)42-37-24-23-36-38-27-32-18-7-8-19-33(32)28-40(38)52-44(36)41(37)34-20-10-11-21-35(34)43(42)51-26-25-29-13-9-12-22-39(29)51;43-33-20-16-24(22-34(33)44)37-27-11-3-4-12-28(27)40-30(39(37)31-14-7-13-29-26-10-5-6-15-35(26)45-41(29)31)18-19-32-38-25-9-2-1-8-23(25)17-21-36(38)46-42(32)40/h1-26H;1-28H;1-22H
• InChIKey: GLNCDGDXZKRJJM-UHFFFAOYSA-N
• XLogP: 39.22
• TPSA: 96.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1912.20
LogP ≤ 5	39.22
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 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole?

The IUPAC name of 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole (CID 158292413) is 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole.

What is the SMILES notation for 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole?

The canonical SMILES for 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole is Fc1ccc(-c2c(-c3cccc4c3oc3ccccc34)c3ccc4c(oc5ccc6ccccc6c54)c3c3ccccc23)cc1F.c1cc2ccc3ccc(-c4c(-c5cccc6c5sc5ccccc56)c5ccc6c7ccccc7oc6c5c5ccccc45)c4ccc(c1)c2c34.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4ccc5ccccc54)c4ccccc4c4c3ccc3c5cc6ccccc6cc5oc34)n2)cc1.

What is the InChIKey of 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole?

The InChIKey is GLNCDGDXZKRJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26OS.C47H28N4O.C42H22F2O2/c1-2-14-33-32(13-1)44(35-24-22-29-20-19-27-9-7-10-28-21-23-34(35)43(29)42(27)28)45(39-16-8-15-37-31-12-4-6-18-41(31)50-48(37)39)38-26-25-36-30-11-3-5-17-40(30)49-47(36)46(33)38;1-3-14-30(15-4-1)45-48-46(31-16-5-2-6-17-31)50-47(49-45)42-37-24-23-36-38-27-32-18-7-8-19-33(32)28-40(38)52-44(36)41(37)34-20-10-11-21-35(34)43(42)51-26-25-29-13-9-12-22-39(29)51;43-33-20-16-24(22-34(33)44)37-27-11-3-4-12-28(27)40-30(39(37)31-14-7-13-29-26-10-5-6-15-35(26)45-41(29)31)18-19-32-38-25-9-2-1-8-23(25)17-21-36(38)46-42(32)40/h1-26H;1-28H;1-22H.

What are the key properties of 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole?

10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole has a molecular weight of 1912.20 g/mol, XLogP of 39.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-dibenzofuran-4-yl-9-(3,4-difluorophenyl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;14-dibenzothiophen-4-yl-15-pyren-1-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;1-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaen-9-yl]indole is sourced from PubChem (CID 158292413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).