9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine

C₁₀₁H₆₄N₁₀OS₂ — CID 159520020

About 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine

9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine (PubChem CID 159520020) has the molecular formula C₁₀₁H₆₄N₁₀OS₂ and a molecular weight of 1497.83 g/mol. Its IUPAC name is 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
• PubChem CID: 159520020
• Molecular Formula: C₁₀₁H₆₄N₁₀OS₂
• Molecular Weight: 1497.83 g/mol
• Exact Mass: 1496.47
• IUPAC Name: 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
• SMILES: CC1(C)c2ccccc2N(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7n7c8sccc8c(c5)c67)c4)n3)c2)c2ccccc21.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc(-c4cc5c6ccccc6n6c7sccc7c(c4)c56)c3)n2)cc1
• InChI: InChI=1S/C52H35N5S.C49H29N5OS/c1-52(2)42-21-7-10-24-45(42)56(46-25-11-8-22-43(46)52)37-19-13-18-35(29-37)50-54-48(32-14-4-3-5-15-32)53-49(55-50)34-17-12-16-33(28-34)36-30-40-38-20-6-9-23-44(38)57-47(40)41(31-36)39-26-27-58-51(39)57;1-2-11-30(12-3-1)46-50-47(31-21-23-35(24-22-31)53-41-17-6-8-19-43(41)55-44-20-9-7-18-42(44)53)52-48(51-46)33-14-10-13-32(27-33)34-28-38-36-15-4-5-16-40(36)54-45(38)39(29-34)37-25-26-56-49(37)54/h3-31H,1-2H3;1-29H
• InChIKey: MBRPNDZRPNWUHI-UHFFFAOYSA-N
• XLogP: 27.19
• TPSA: 101.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.83
LogP ≤ 5	27.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The IUPAC name of 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine (CID 159520020) is 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine.

What is the SMILES notation for 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The canonical SMILES for 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine is CC1(C)c2ccccc2N(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7n7c8sccc8c(c5)c67)c4)n3)c2)c2ccccc21.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc(-c4cc5c6ccccc6n6c7sccc7c(c4)c56)c3)n2)cc1.

What is the InChIKey of 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The InChIKey is MBRPNDZRPNWUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5S.C49H29N5OS/c1-52(2)42-21-7-10-24-45(42)56(46-25-11-8-22-43(46)52)37-19-13-18-35(29-37)50-54-48(32-14-4-3-5-15-32)53-49(55-50)34-17-12-16-33(28-34)36-30-40-38-20-6-9-23-44(38)57-47(40)41(31-36)39-26-27-58-51(39)57;1-2-11-30(12-3-1)46-50-47(31-21-23-35(24-22-31)53-41-17-6-8-19-43(41)55-44-20-9-7-18-42(44)53)52-48(51-46)33-14-10-13-32(27-33)34-28-38-36-15-4-5-16-40(36)54-45(38)39(29-34)37-25-26-56-49(37)54/h3-31H,1-2H3;1-29H.

What are the key properties of 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine?

9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine has a molecular weight of 1497.83 g/mol, XLogP of 27.19, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;10-[4-[4-phenyl-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 159520020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159520020 — identifiers, structure, computed properties (public domain)

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