4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline

C181H146F2N24O2S3 — CID 159989783

About 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline

4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline (PubChem CID 159989783) has the molecular formula C181H146F2N24O2S3 and a molecular weight of 2823.52 g/mol. Its IUPAC name is 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline
• PubChem CID: 159989783
• Molecular Formula: C181H146F2N24O2S3
• Molecular Weight: 2823.52 g/mol
• Exact Mass: 2821.12
• IUPAC Name: 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline
• SMILES: C.C.C.CC(F)(F)c1cccc(N2CC(c3ccc(-n4c5ccc(N6c7ccccc7Oc7ccccc76)cc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cc3)C2)c1.CC1(C)c2cc(N3CC(c4cc(-c5cccnc5)cc(-c5cccnc5)c4)C3)ccc2-c2ccc(N3CC(c4cc(-c5cccnc5)cc(-c5cccnc5)c4)C3)cc21.c1ccc2nc(C3CN(c4cnc5sc6ncc(N7CC(c8ncc9ccccc9n8)C7)cc6c5c4)C3)ncc2c1.c1cnc2c(c1)cc(C1CN(c3cc4cc5sc(N6CC(c7cc8cccnc8c8ncccc78)C6)cc5cc4s3)C1)c1cccnc12
• InChI: InChI=1S/C53H38F2N4O2.C53H44N6.C40H28N6S2.C32H24N8S.3CH4/c1-53(54,55)36-11-10-12-38(29-36)56-32-35(33-56)34-21-23-37(24-22-34)57-43-27-25-39(58-45-13-2-6-17-49(45)60-50-18-7-3-14-46(50)58)30-41(43)42-31-40(26-28-44(42)57)59-47-15-4-8-19-51(47)61-52-20-9-5-16-48(52)59;1-53(2)51-25-47(58-31-45(32-58)43-21-39(35-7-3-15-54-27-35)19-40(22-43)36-8-4-16-55-28-36)11-13-49(51)50-14-12-48(26-52(50)53)59-33-46(34-59)44-23-41(37-9-5-17-56-29-37)20-42(24-44)38-10-6-18-57-30-38;1-5-23-13-31(29-7-3-11-43-39(29)37(23)41-9-1)27-19-45(20-27)35-17-25-15-34-26(16-33(25)47-35)18-36(48-34)46-21-28(22-46)32-14-24-6-2-10-42-38(24)40-30(32)8-4-12-44-40;1-3-7-27-19(5-1)11-33-29(37-27)21-15-39(16-21)23-9-25-26-10-24(14-36-32(26)41-31(25)35-13-23)40-17-22(18-40)30-34-12-20-6-2-4-8-28(20)38-30;;;/h2-31,35H,32-33H2,1H3;3-30,45-46H,31-34H2,1-2H3;1-18,27-28H,19-22H2;1-14,21-22H,15-18H2;3*1H4
• InChIKey: OGUNOANRSDIJEO-UHFFFAOYSA-N
• XLogP: 43.46
• TPSA: 233.01 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2823.52
LogP ≤ 5	43.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline?

The IUPAC name of 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline (CID 159989783) is 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline.

What is the SMILES notation for 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline?

The canonical SMILES for 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline is C.C.C.CC(F)(F)c1cccc(N2CC(c3ccc(-n4c5ccc(N6c7ccccc7Oc7ccccc76)cc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cc3)C2)c1.CC1(C)c2cc(N3CC(c4cc(-c5cccnc5)cc(-c5cccnc5)c4)C3)ccc2-c2ccc(N3CC(c4cc(-c5cccnc5)cc(-c5cccnc5)c4)C3)cc21.c1ccc2nc(C3CN(c4cnc5sc6ncc(N7CC(c8ncc9ccccc9n8)C7)cc6c5c4)C3)ncc2c1.c1cnc2c(c1)cc(C1CN(c3cc4cc5sc(N6CC(c7cc8cccnc8c8ncccc78)C6)cc5cc4s3)C1)c1cccnc12.

What is the InChIKey of 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline?

The InChIKey is OGUNOANRSDIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38F2N4O2.C53H44N6.C40H28N6S2.C32H24N8S.3CH4/c1-53(54,55)36-11-10-12-38(29-36)56-32-35(33-56)34-21-23-37(24-22-34)57-43-27-25-39(58-45-13-2-6-17-49(45)60-50-18-7-3-14-46(50)58)30-41(43)42-31-40(26-28-44(42)57)59-47-15-4-8-19-51(47)61-52-20-9-5-16-48(52)59;1-53(2)51-25-47(58-31-45(32-58)43-21-39(35-7-3-15-54-27-35)19-40(22-43)36-8-4-16-55-28-36)11-13-49(51)50-14-12-48(26-52(50)53)59-33-46(34-59)44-23-41(37-9-5-17-56-29-37)20-42(24-44)38-10-6-18-57-30-38;1-5-23-13-31(29-7-3-11-43-39(29)37(23)41-9-1)27-19-45(20-27)35-17-25-15-34-26(16-33(25)47-35)18-36(48-34)46-21-28(22-46)32-14-24-6-2-10-42-38(24)40-30(32)8-4-12-44-40;1-3-7-27-19(5-1)11-33-29(37-27)21-15-39(16-21)23-9-25-26-10-24(14-36-32(26)41-31(25)35-13-23)40-17-22(18-40)30-34-12-20-6-2-4-8-28(20)38-30;;;/h2-31,35H,32-33H2,1H3;3-30,45-46H,31-34H2,1-2H3;1-18,27-28H,19-22H2;1-14,21-22H,15-18H2;3*1H4.

What are the key properties of 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline?

4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline has a molecular weight of 2823.52 g/mol, XLogP of 43.46, 22 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-bis(3-quinazolin-2-ylazetidin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-[9-[4-[1-[3-(1,1-difluoroethyl)phenyl]azetidin-3-yl]phenyl]-6-phenoxazin-10-ylcarbazol-3-yl]phenoxazine;3-[3-[1-[7-[3-(3,5-dipyridin-3-ylphenyl)azetidin-1-yl]-9,9-dimethylfluoren-2-yl]azetidin-3-yl]-5-pyridin-3-ylphenyl]pyridine;methane;5-[1-[2-[3-(1,10-phenanthrolin-5-yl)azetidin-1-yl]thieno[2,3-f][1]benzothiol-6-yl]azetidin-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 159989783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).