19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C58H44N4 — CID 166702518

About 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166702518) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 166702518
• Molecular Formula: C58H44N4
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.36
• IUPAC Name: 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: CN1C(c2ccc(-c3ccccc3)cc2)NC(c2ccccc2)NC1c1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1
• InChI: InChI=1S/C58H44N4/c1-61-57(42-33-29-39(30-34-42)38-17-5-2-6-18-38)59-56(41-19-7-3-8-20-41)60-58(61)43-35-31-40(32-36-43)50-37-51-46-24-12-14-26-48(46)55-54(53(51)47-25-13-11-23-45(47)50)49-27-15-16-28-52(49)62(55)44-21-9-4-10-22-44/h2-37,56-60H,1H3
• InChIKey: NKWOXXXWCDOGKW-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 32.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166702518) is 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is CN1C(c2ccc(-c3ccccc3)cc2)NC(c2ccccc2)NC1c1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1.

What is the InChIKey of 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is NKWOXXXWCDOGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4/c1-61-57(42-33-29-39(30-34-42)38-17-5-2-6-18-38)59-56(41-19-7-3-8-20-41)60-58(61)43-35-31-40(32-36-43)50-37-51-46-24-12-14-26-48(46)55-54(53(51)47-25-13-11-23-45(47)50)49-27-15-16-28-52(49)62(55)44-21-9-4-10-22-44/h2-37,56-60H,1H3.

What are the key properties of 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 797.02 g/mol, XLogP of 14.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166702518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).