8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

C160H98F12N8O6 — CID 160666533

About 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (PubChem CID 160666533) has the molecular formula C160H98F12N8O6 and a molecular weight of 2456.57 g/mol. Its IUPAC name is 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
• PubChem CID: 160666533
• Molecular Formula: C160H98F12N8O6
• Molecular Weight: 2456.57 g/mol
• Exact Mass: 2454.74
• IUPAC Name: 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
• SMILES: Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C#N)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1.Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(F)(F)F)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1.Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7cccc(C)c7)ccc6cc5c3c24)c1
• InChI: InChI=1S/C54H31F9N2O2.C54H31F3N4O2.C52H36N2O2/c1-30-2-12-38(13-3-30)64(39-16-6-35(7-17-39)52(55,56)57)42-14-4-31-26-44-48(28-33(31)24-42)66-46-22-23-47-51(50(44)46)45-27-32-5-15-43(25-34(32)29-49(45)67-47)65(40-18-8-36(9-19-40)53(58,59)60)41-20-10-37(11-21-41)54(61,62)63;1-32-2-12-40(13-3-32)60(41-14-4-33(30-58)5-15-41)44-18-8-35-26-46-50(28-37(35)24-44)62-48-22-23-49-53(52(46)48)47-27-36-9-19-45(25-38(36)29-51(47)63-49)61(42-16-6-34(31-59)7-17-42)43-20-10-39(11-21-43)54(55,56)57;1-33-11-9-17-41(25-33)53(39-13-5-3-6-14-39)43-21-19-35-29-45-49(31-37(35)27-43)55-47-23-24-48-52(51(45)47)46-30-36-20-22-44(28-38(36)32-50(46)56-48)54(40-15-7-4-8-16-40)42-18-10-12-34(2)26-42/h2-29H,1H3;2-29H,1H3;3-32H,1-2H3
• InChIKey: RMJKJFBPHWOZCU-UHFFFAOYSA-N
• XLogP: 49.25
• TPSA: 145.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.57
LogP ≤ 5	49.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (CID 160666533) is 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C#N)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1.Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(F)(F)F)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1.Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7cccc(C)c7)ccc6cc5c3c24)c1.

What is the InChIKey of 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The InChIKey is RMJKJFBPHWOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F9N2O2.C54H31F3N4O2.C52H36N2O2/c1-30-2-12-38(13-3-30)64(39-16-6-35(7-17-39)52(55,56)57)42-14-4-31-26-44-48(28-33(31)24-42)66-46-22-23-47-51(50(44)46)45-27-32-5-15-43(25-34(32)29-49(45)67-47)65(40-18-8-36(9-19-40)53(58,59)60)41-20-10-37(11-21-41)54(61,62)63;1-32-2-12-40(13-3-32)60(41-14-4-33(30-58)5-15-41)44-18-8-35-26-46-50(28-37(35)24-44)62-48-22-23-49-53(52(46)48)47-27-36-9-19-45(25-38(36)29-51(47)63-49)61(42-16-6-34(31-59)7-17-42)43-20-10-39(11-21-43)54(55,56)57;1-33-11-9-17-41(25-33)53(39-13-5-3-6-14-39)43-21-19-35-29-45-49(31-37(35)27-43)55-47-23-24-48-52(51(45)47)46-30-36-20-22-44(28-38(36)32-50(46)56-48)54(40-15-7-4-8-16-40)42-18-10-12-34(2)26-42/h2-29H,1H3;2-29H,1H3;3-32H,1-2H3.

What are the key properties of 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine has a molecular weight of 2456.57 g/mol, XLogP of 49.25, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis(3-methylphenyl)-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine;4-(N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-4-methylanilino)benzonitrile;8-N-(4-methylphenyl)-8-N,23-N,23-N-tris[4-(trifluoromethyl)phenyl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is sourced from PubChem (CID 160666533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).