9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine

C172H104N6O4S — CID 160908835

About 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine

9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 160908835) has the molecular formula C172H104N6O4S and a molecular weight of 2350.83 g/mol. Its IUPAC name is 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine
• PubChem CID: 160908835
• Molecular Formula: C172H104N6O4S
• Molecular Weight: 2350.83 g/mol
• Exact Mass: 2348.78
• IUPAC Name: 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cnc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-c4cc(-c5ccccc5)cc5c4oc4ccc(-c6ccccc6)cc45)c3)cc21.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc6c(c5)oc5cc7c8ccccc8c8ccccc8c7cc56)nc(-c5ccccn5)n4)c3)cc2)cc1.c1ccc2c(c1)sc1ccc(-c3cc(-c4ccc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-n4c5ccccc5c5ccccc54)c3)cc12
• InChI: InChI=1S/C68H43NO2.C54H31NOS.C50H30N4O/c1-68(2)61-24-14-13-23-53(61)54-27-25-43(35-62(54)68)44-29-45(48-36-65-66(69-39-48)60-37-56-51-21-11-9-19-49(51)50-20-10-12-22-52(50)57(56)38-64(60)70-65)31-47(30-44)55-33-46(41-17-7-4-8-18-41)34-59-58-32-42(40-15-5-3-6-16-40)26-28-63(58)71-67(55)59;1-3-13-39-37(11-1)38-12-2-4-14-40(38)46-31-52-47(30-45(39)46)43-23-21-33(29-51(43)56-52)35-25-34(32-22-24-54-48(28-32)44-17-7-10-20-53(44)57-54)26-36(27-35)55-49-18-8-5-15-41(49)42-16-6-9-19-50(42)55;1-2-11-31(12-3-1)32-20-22-33(23-21-32)34-13-10-14-35(27-34)48-52-49(54-50(53-48)45-19-8-9-26-51-45)36-24-25-41-44-29-42-39-17-6-4-15-37(39)38-16-5-7-18-40(38)43(42)30-47(44)55-46(41)28-36/h3-39H,1-2H3;1-31H;1-30H
• InChIKey: SQMSBRPDGXMTRJ-UHFFFAOYSA-N
• XLogP: 47.79
• TPSA: 121.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.83
LogP ≤ 5	47.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The IUPAC name of 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine (CID 160908835) is 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine.

What is the SMILES notation for 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The canonical SMILES for 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cnc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-c4cc(-c5ccccc5)cc5c4oc4ccc(-c6ccccc6)cc45)c3)cc21.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc6c(c5)oc5cc7c8ccccc8c8ccccc8c7cc56)nc(-c5ccccn5)n4)c3)cc2)cc1.c1ccc2c(c1)sc1ccc(-c3cc(-c4ccc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-n4c5ccccc5c5ccccc54)c3)cc12.

What is the InChIKey of 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The InChIKey is SQMSBRPDGXMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43NO2.C54H31NOS.C50H30N4O/c1-68(2)61-24-14-13-23-53(61)54-27-25-43(35-62(54)68)44-29-45(48-36-65-66(69-39-48)60-37-56-51-21-11-9-19-49(51)50-20-10-12-22-52(50)57(56)38-64(60)70-65)31-47(30-44)55-33-46(41-17-7-4-8-18-41)34-59-58-32-42(40-15-5-3-6-16-40)26-28-63(58)71-67(55)59;1-3-13-39-37(11-1)38-12-2-4-14-40(38)46-31-52-47(30-45(39)46)43-23-21-33(29-51(43)56-52)35-25-34(32-22-24-54-48(28-32)44-17-7-10-20-53(44)57-54)26-36(27-35)55-49-18-8-5-15-41(49)42-16-6-9-19-50(42)55;1-2-11-31(12-3-1)32-20-22-33(23-21-32)34-13-10-14-35(27-34)48-52-49(54-50(53-48)45-19-8-9-26-51-45)36-24-25-41-44-29-42-39-17-6-4-15-37(39)38-16-5-7-18-40(38)43(42)30-47(44)55-46(41)28-36/h3-39H,1-2H3;1-31H;1-30H.

What are the key properties of 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine?

9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 2350.83 g/mol, XLogP of 47.79, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-dibenzothiophen-2-yl-5-(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-20-yl)phenyl]carbazole;20-[3-(9,9-dimethylfluoren-2-yl)-5-(2,8-diphenyldibenzofuran-4-yl)phenyl]-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-20-yl)-4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 160908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).