4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C91H60N6OS — CID 159917418

About 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 159917418) has the molecular formula C91H60N6OS and a molecular weight of 1285.59 g/mol. Its IUPAC name is 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 159917418
• Molecular Formula: C91H60N6OS
• Molecular Weight: 1285.59 g/mol
• Exact Mass: 1284.45
• IUPAC Name: 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2sc2c1ccc1c2c2ccccc2n1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6oc7c8c(ccc7c6ccc54)Cc4ccccc4-8)c3)n2)cc1
• InChI: InChI=1S/C46H28N4O.C45H32N2S/c1-3-12-28(13-4-1)44-47-45(29-14-5-2-6-15-29)49-46(48-44)32-17-11-18-33(27-32)50-38-21-10-9-20-37(38)41-39(50)25-24-36-35-23-22-31-26-30-16-7-8-19-34(30)40(31)42(35)51-43(36)41;1-45(2)37-19-11-9-17-35(37)41-38(45)27-25-33-34-26-28-40-42(44(34)48-43(33)41)36-18-10-12-20-39(36)47(40)32-23-21-31(22-24-32)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h1-25,27H,26H2;3-28H,1-2H3
• InChIKey: NXYQMTGNBHBBEC-UHFFFAOYSA-N
• XLogP: 24.37
• TPSA: 64.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.59
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 159917418) is 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is CC1(C)c2ccccc2-c2c1ccc1c2sc2c1ccc1c2c2ccccc2n1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6oc7c8c(ccc7c6ccc54)Cc4ccccc4-8)c3)n2)cc1.

What is the InChIKey of 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is NXYQMTGNBHBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O.C45H32N2S/c1-3-12-28(13-4-1)44-47-45(29-14-5-2-6-15-29)49-46(48-44)32-17-11-18-33(27-32)50-38-21-10-9-20-37(38)41-39(50)25-24-36-35-23-22-31-26-30-16-7-8-19-34(30)40(31)42(35)51-43(36)41;1-45(2)37-19-11-9-17-35(37)41-38(45)27-25-33-34-26-28-40-42(44(34)48-43(33)41)36-18-10-12-20-39(36)47(40)32-23-21-31(22-24-32)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h1-25,27H,26H2;3-28H,1-2H3.

What are the key properties of 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 1285.59 g/mol, XLogP of 24.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(24,24-dimethyl-15-thia-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-N,N-diphenylaniline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 159917418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).