12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C63H39N5S — CID 162701890

About 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 162701890) has the molecular formula C63H39N5S and a molecular weight of 898.11 g/mol. Its IUPAC name is 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• PubChem CID: 162701890
• Molecular Formula: C63H39N5S
• Molecular Weight: 898.11 g/mol
• Exact Mass: 897.29
• IUPAC Name: 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccc8c9ccccc9n(-c9ccccc9-c9ccccc9)c8c7sc6c54)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C63H39N5S/c1-4-18-40(19-5-1)45-24-10-11-28-53(45)63-65-61(42-22-8-3-9-23-42)64-62(66-63)43-32-34-44(35-33-43)67-55-30-16-13-26-47(55)49-36-38-51-52-39-37-50-48-27-14-17-31-56(48)68(58(50)60(52)69-59(51)57(49)67)54-29-15-12-25-46(54)41-20-6-2-7-21-41/h1-39H
• InChIKey: HCZMTJKQPQJRPE-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.11
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The IUPAC name of 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 162701890) is 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccc8c9ccccc9n(-c9ccccc9-c9ccccc9)c8c7sc6c54)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The InChIKey is HCZMTJKQPQJRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5S/c1-4-18-40(19-5-1)45-24-10-11-28-53(45)63-65-61(42-22-8-3-9-23-42)64-62(66-63)43-32-34-44(35-33-43)67-55-30-16-13-26-47(55)49-36-38-51-52-39-37-50-48-27-14-17-31-56(48)68(58(50)60(52)69-59(51)57(49)67)54-29-15-12-25-46(54)41-20-6-2-7-21-41/h1-39H.

What are the key properties of 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 898.11 g/mol, XLogP of 16.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 162701890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).