19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine

C162H95N7O3S2 — CID 160507403

About 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine

19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine (PubChem CID 160507403) has the molecular formula C162H95N7O3S2 and a molecular weight of 2251.72 g/mol. Its IUPAC name is 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine.

Molecular Properties

• Compound Name: 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine
• PubChem CID: 160507403
• Molecular Formula: C162H95N7O3S2
• Molecular Weight: 2251.72 g/mol
• Exact Mass: 2249.69
• IUPAC Name: 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5n4)ccn3)cc21.c1ccc(-c2ccc3sc4c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)cccc4c3c2)nc1.c1ccc(-c2nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc3c2ccc2ccccc23)cc1.c1cnc2c(c1)ccc1ccc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc12
• InChI: InChI=1S/C43H28N2O.C42H24N2O.C41H23NS2.C36H20N2O/c1-43(2)36-14-8-7-13-31(36)32-16-15-25(21-37(32)43)39-22-26(19-20-44-39)38-17-18-40-42(45-38)35-23-33-29-11-5-3-9-27(29)28-10-4-6-12-30(28)34(33)24-41(35)46-40;1-2-11-26(12-3-1)40-33-20-18-25-10-4-5-13-28(25)41(33)44-42(43-40)27-19-21-38-36(22-27)37-23-34-31-16-8-6-14-29(31)30-15-7-9-17-32(30)35(34)24-39(37)45-38;1-3-10-29-27(8-1)28-9-2-4-11-30(28)33-23-40-36(22-32(29)33)35-20-24(15-17-38(35)43-40)26-12-7-13-31-34-21-25(37-14-5-6-19-42-37)16-18-39(34)44-41(26)31;1-3-9-26-24(7-1)25-8-2-4-10-27(25)29-20-34-31(19-28(26)29)30-18-23(14-16-33(30)39-34)32-15-13-22-12-11-21-6-5-17-37-35(21)36(22)38-32/h3-24H,1-2H3;1-24H;1-23H;1-20H
• InChIKey: QSPAKTJPBWUBRA-UHFFFAOYSA-N
• XLogP: 45.37
• TPSA: 129.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.72
LogP ≤ 5	45.37
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 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine?

The IUPAC name of 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine (CID 160507403) is 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine.

What is the SMILES notation for 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine?

The canonical SMILES for 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5n4)ccn3)cc21.c1ccc(-c2ccc3sc4c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)cccc4c3c2)nc1.c1ccc(-c2nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc3c2ccc2ccccc23)cc1.c1cnc2c(c1)ccc1ccc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc12.

What is the InChIKey of 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine?

The InChIKey is QSPAKTJPBWUBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O.C42H24N2O.C41H23NS2.C36H20N2O/c1-43(2)36-14-8-7-13-31(36)32-16-15-25(21-37(32)43)39-22-26(19-20-44-39)38-17-18-40-42(45-38)35-23-33-29-11-5-3-9-27(29)28-10-4-6-12-30(28)34(33)24-41(35)46-40;1-2-11-26(12-3-1)40-33-20-18-25-10-4-5-13-28(25)41(33)44-42(43-40)27-19-21-38-36(22-27)37-23-34-31-16-8-6-14-29(31)30-15-7-9-17-32(30)35(34)24-39(37)45-38;1-3-10-29-27(8-1)28-9-2-4-11-30(28)33-23-40-36(22-32(29)33)35-20-24(15-17-38(35)43-40)26-12-7-13-31-34-21-25(37-14-5-6-19-42-37)16-18-39(34)44-41(26)31;1-3-9-26-24(7-1)25-8-2-4-10-27(25)29-20-34-31(19-28(26)29)30-18-23(14-16-33(30)39-34)32-15-13-22-12-11-21-6-5-17-37-35(21)36(22)38-32/h3-24H,1-2H3;1-24H;1-23H;1-20H.

What are the key properties of 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine?

19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine has a molecular weight of 2251.72 g/mol, XLogP of 45.37, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2-(9,9-dimethylfluoren-2-yl)-4-pyridinyl]-23-oxa-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1,10-phenanthroline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenylbenzo[h]quinazoline;2-[6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)dibenzothiophen-2-yl]pyridine is sourced from PubChem (CID 160507403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).