25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one

C69H40N6O2S — CID 137401805

About 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one

25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one (PubChem CID 137401805) has the molecular formula C69H40N6O2S and a molecular weight of 1017.19 g/mol. Its IUPAC name is 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one.

Molecular Properties

• Compound Name: 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one
• PubChem CID: 137401805
• Molecular Formula: C69H40N6O2S
• Molecular Weight: 1017.19 g/mol
• Exact Mass: 1016.29
• IUPAC Name: 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one
• SMILES: O=c1c2c(ccc3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2n1-c1ccc(-c2cccc(-n3c(=O)c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c2)cc1
• InChI: InChI=1S/C69H40N6O2S/c76-67-52-28-10-9-27-50(52)59-48-25-7-8-26-49(48)60-54-30-13-16-33-58(54)78-64(60)63(59)74(67)46-23-17-22-44(40-46)41-34-36-45(37-35-41)73-55-31-14-11-24-47(55)51-38-39-57-61(62(51)68(73)77)53-29-12-15-32-56(53)75(57)69-71-65(42-18-3-1-4-19-42)70-66(72-69)43-20-5-2-6-21-43/h1-40H
• InChIKey: YBWCLFPUSPQEKY-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 87.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.19
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one?

The IUPAC name of 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one (CID 137401805) is 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one.

What is the SMILES notation for 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one?

The canonical SMILES for 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one is O=c1c2c(ccc3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2n1-c1ccc(-c2cccc(-n3c(=O)c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c2)cc1.

What is the InChIKey of 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one?

The InChIKey is YBWCLFPUSPQEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H40N6O2S/c76-67-52-28-10-9-27-50(52)59-48-25-7-8-26-49(48)60-54-30-13-16-33-58(54)78-64(60)63(59)74(67)46-23-17-22-44(40-46)41-34-36-45(37-35-41)73-55-31-14-11-24-47(55)51-38-39-57-61(62(51)68(73)77)53-29-12-15-32-56(53)75(57)69-71-65(42-18-3-1-4-19-42)70-66(72-69)43-20-5-2-6-21-43/h1-40H.

What are the key properties of 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one?

25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one has a molecular weight of 1017.19 g/mol, XLogP of 16.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one is sourced from PubChem (CID 137401805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).