17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene

C135H82N6O4 — CID 163835537

About 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene

17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene (PubChem CID 163835537) has the molecular formula C135H82N6O4 and a molecular weight of 1852.18 g/mol. Its IUPAC name is 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
• PubChem CID: 163835537
• Molecular Formula: C135H82N6O4
• Molecular Weight: 1852.18 g/mol
• Exact Mass: 1850.64
• IUPAC Name: 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5ccc6nc7c(nc6c5)oc5ccc6ccccc6c57)c4)c3)cc21.c1cc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)c1.c1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)c1
• InChI: InChI=1S/C46H26N2O2.C45H30N2O.C44H26N2O/c1-3-14-34-27(8-1)19-22-40-42(34)37-17-7-16-36(45(37)49-40)33-13-6-12-31(25-33)29-10-5-11-30(24-29)32-18-21-38-39(26-32)48-46-44(47-38)43-35-15-4-2-9-28(35)20-23-41(43)50-46;1-45(2)37-16-6-5-15-35(37)36-20-17-32(25-38(36)45)30-12-7-10-28(23-30)29-11-8-13-31(24-29)33-18-21-39-40(26-33)47-44-43(46-39)42-34-14-4-3-9-27(34)19-22-41(42)48-44;1-4-16-35-27(9-1)20-22-41-42(35)43-44(47-41)46-40-26-31(19-21-39(40)45-43)29-12-7-11-28(23-29)30-13-8-14-32(24-30)38-25-33-10-2-3-15-34(33)36-17-5-6-18-37(36)38/h1-26H;3-26H,1-2H3;1-26H
• InChIKey: OHKMQMDLQGHHME-UHFFFAOYSA-N
• XLogP: 36.72
• TPSA: 129.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1852.18
LogP ≤ 5	36.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?

The IUPAC name of 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene (CID 163835537) is 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene.

What is the SMILES notation for 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?

The canonical SMILES for 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5ccc6nc7c(nc6c5)oc5ccc6ccccc6c57)c4)c3)cc21.c1cc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)c1.c1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)c1.

What is the InChIKey of 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?

The InChIKey is OHKMQMDLQGHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O2.C45H30N2O.C44H26N2O/c1-3-14-34-27(8-1)19-22-40-42(34)37-17-7-16-36(45(37)49-40)33-13-6-12-31(25-33)29-10-5-11-30(24-29)32-18-21-38-39(26-32)48-46-44(47-38)43-35-15-4-2-9-28(35)20-23-41(43)50-46;1-45(2)37-16-6-5-15-35(37)36-20-17-32(25-38(36)45)30-12-7-10-28(23-30)29-11-8-13-31(24-29)33-18-21-39-40(26-33)47-44-43(46-39)42-34-14-4-3-9-27(34)19-22-41(42)48-44;1-4-16-35-27(9-1)20-22-41-42(35)43-44(47-41)46-40-26-31(19-21-39(40)45-43)29-12-7-11-28(23-29)30-13-8-14-32(24-30)38-25-33-10-2-3-15-34(33)36-17-5-6-18-37(36)38/h1-26H;3-26H,1-2H3;1-26H.

What are the key properties of 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?

17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene has a molecular weight of 1852.18 g/mol, XLogP of 36.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene is sourced from PubChem (CID 163835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).