3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

C114H69F18N39 — CID 159713271

About 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 159713271) has the molecular formula C114H69F18N39 and a molecular weight of 2327.04 g/mol. Its IUPAC name is 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

• Compound Name: 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
• PubChem CID: 159713271
• Molecular Formula: C114H69F18N39
• Molecular Weight: 2327.04 g/mol
• Exact Mass: 2325.63
• IUPAC Name: 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
• SMILES: Cc1ccc(N(C2=NC3=NC(N(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)=NC4=NC(N(c5ccc(C)cc5)c5ccc(C(F)(F)F)cc5)=NC(=N2)N34)c2ccc(C(F)(F)F)cc2)cc1.Cc1ccc(N(C2=NC3=NC(N(c4ccccc4)c4ccc(C(F)(F)F)cc4)=NC4=NC(N(c5ccccc5)c5ccc(C(F)(F)F)cc5)=NC(=N2)N34)c2ccccc2)cc1.c1ncc2c(n1)ncn2C1=NC2=NC(n3cnc4ncncc43)=NC3=NC(n4cnc5ncncc54)=NC(=N1)N23
• InChI: InChI=1S/C48H30F12N10.C45H30F6N10.C21H9N19/c1-27-3-15-33(16-4-27)67(35-19-7-29(8-20-35)45(49,50)51)39-61-42-62-40(68(34-17-5-28(2)6-18-34)36-21-9-30(10-22-36)46(52,53)54)64-44-66-41(65-43(63-39)70(42)44)69(37-23-11-31(12-24-37)47(55,56)57)38-25-13-32(14-26-38)48(58,59)60;1-29-17-23-35(24-18-29)58(32-11-5-2-6-12-32)38-52-41-54-39(59(33-13-7-3-8-14-33)36-25-19-30(20-26-36)44(46,47)48)56-43-57-40(55-42(53-38)61(41)43)60(34-15-9-4-10-16-34)37-27-21-31(22-28-37)45(49,50)51;1-10-13(25-4-22-1)28-7-37(10)16-31-19-33-17(38-8-29-14-11(38)2-23-5-26-14)35-21-36-18(34-20(32-16)40(19)21)39-9-30-15-12(39)3-24-6-27-15/h3-26H,1-2H3;2-28H,1H3;1-9H
• InChIKey: MZCMMBVBDMRTNJ-UHFFFAOYSA-N
• XLogP: 24.53
• TPSA: 382.44 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 12
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.04
LogP ≤ 5	24.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?

The IUPAC name of 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (CID 159713271) is 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

What is the SMILES notation for 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?

The canonical SMILES for 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is Cc1ccc(N(C2=NC3=NC(N(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)=NC4=NC(N(c5ccc(C)cc5)c5ccc(C(F)(F)F)cc5)=NC(=N2)N34)c2ccc(C(F)(F)F)cc2)cc1.Cc1ccc(N(C2=NC3=NC(N(c4ccccc4)c4ccc(C(F)(F)F)cc4)=NC4=NC(N(c5ccccc5)c5ccc(C(F)(F)F)cc5)=NC(=N2)N34)c2ccccc2)cc1.c1ncc2c(n1)ncn2C1=NC2=NC(n3cnc4ncncc43)=NC3=NC(n4cnc5ncncc54)=NC(=N1)N23.

What is the InChIKey of 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?

The InChIKey is MZCMMBVBDMRTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F12N10.C45H30F6N10.C21H9N19/c1-27-3-15-33(16-4-27)67(35-19-7-29(8-20-35)45(49,50)51)39-61-42-62-40(68(34-17-5-28(2)6-18-34)36-21-9-30(10-22-36)46(52,53)54)64-44-66-41(65-43(63-39)70(42)44)69(37-23-11-31(12-24-37)47(55,56)57)38-25-13-32(14-26-38)48(58,59)60;1-29-17-23-35(24-18-29)58(32-11-5-2-6-12-32)38-52-41-54-39(59(33-13-7-3-8-14-33)36-25-19-30(20-26-36)44(46,47)48)56-43-57-40(55-42(53-38)61(41)43)60(34-15-9-4-10-16-34)37-27-21-31(22-28-37)45(49,50)51;1-10-13(25-4-22-1)28-7-37(10)16-31-19-33-17(38-8-29-14-11(38)2-23-5-26-14)35-21-36-18(34-20(32-16)40(19)21)39-9-30-15-12(39)3-24-6-27-15/h3-26H,1-2H3;2-28H,1H3;1-9H.

What are the key properties of 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?

3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 2327.04 g/mol, XLogP of 24.53, 12 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 159713271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).