2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C138H87N9OS — CID 165101648

About 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165101648) has the molecular formula C138H87N9OS and a molecular weight of 1919.34 g/mol. Its IUPAC name is 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165101648
• Molecular Formula: C138H87N9OS
• Molecular Weight: 1919.34 g/mol
• Exact Mass: 1917.68
• IUPAC Name: 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c4c3cc21.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)oc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)c3)n2)cc1
• InChI: InChI=1S/C48H33N3.C45H27N3O.C45H27N3S/c1-48(2)42-19-10-9-18-39(42)41-28-36-23-21-30-20-22-35-26-34(24-25-38(35)44(30)40(36)29-43(41)48)33-16-11-17-37(27-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-41-39(27-38(34)42(28)36)37-16-7-8-17-40(37)49-41/h3-29H,1-2H3;2*1-27H
• InChIKey: YKUODPOKRZGZHT-UHFFFAOYSA-N
• XLogP: 36.57
• TPSA: 129.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.34
LogP ≤ 5	36.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 165101648) is 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c4c3cc21.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)oc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)c3)n2)cc1.

What is the InChIKey of 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YKUODPOKRZGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3.C45H27N3O.C45H27N3S/c1-48(2)42-19-10-9-18-39(42)41-28-36-23-21-30-20-22-35-26-34(24-25-38(35)44(30)40(36)29-43(41)48)33-16-11-17-37(27-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-41-39(27-38(34)42(28)36)37-16-7-8-17-40(37)49-41/h3-29H,1-2H3;2*1-27H.

What are the key properties of 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1919.34 g/mol, XLogP of 36.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165101648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).