12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene

C69H45N7 — CID 145243640

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene (PubChem CID 145243640) has the molecular formula C69H45N7 and a molecular weight of 972.17 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
• PubChem CID: 145243640
• Molecular Formula: C69H45N7
• Molecular Weight: 972.17 g/mol
• Exact Mass: 971.37
• IUPAC Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)N(c3ccccc3)c3cc4c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c4cc3N5c3ccccc3)c2)cc1
• InChI: InChI=1S/C69H45N7/c1-6-22-46(23-7-1)49-28-20-34-53(40-49)75-59-38-18-16-36-55(59)57-42-63-65(44-61(57)75)73(51-30-12-4-13-31-51)64-43-58-56-37-17-19-39-60(56)76(62(58)45-66(64)74(63)52-32-14-5-15-33-52)54-35-21-29-50(41-54)69-71-67(47-24-8-2-9-25-47)70-68(72-69)48-26-10-3-11-27-48/h1-45H
• InChIKey: WQVUJIVZFSPSKN-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 55.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.17
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene (CID 145243640) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene.

What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene is c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)N(c3ccccc3)c3cc4c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c4cc3N5c3ccccc3)c2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The InChIKey is WQVUJIVZFSPSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N7/c1-6-22-46(23-7-1)49-28-20-34-53(40-49)75-59-38-18-16-36-55(59)57-42-63-65(44-61(57)75)73(51-30-12-4-13-31-51)64-43-58-56-37-17-19-39-60(56)76(62(58)45-66(64)74(63)52-32-14-5-15-33-52)54-35-21-29-50(41-54)69-71-67(47-24-8-2-9-25-47)70-68(72-69)48-26-10-3-11-27-48/h1-45H.

What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene has a molecular weight of 972.17 g/mol, XLogP of 17.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene is sourced from PubChem (CID 145243640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).