2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C101H64N6O — CID 165103205

About 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165103205) has the molecular formula C101H64N6O and a molecular weight of 1377.66 g/mol. Its IUPAC name is 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165103205
• Molecular Formula: C101H64N6O
• Molecular Weight: 1377.66 g/mol
• Exact Mass: 1376.51
• IUPAC Name: 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)ccc5c43)c21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9oc87)c65)c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C52H35N3.C49H29N3O/c1-52(2)46-20-12-11-19-41(46)43-29-28-42-44(48(43)52)26-23-32-21-22-36-31-35(24-25-38(36)47(32)42)37-27-30-45(40-18-10-9-17-39(37)40)51-54-49(33-13-5-3-6-14-33)53-50(55-51)34-15-7-4-8-16-34;1-3-11-31(12-4-1)47-50-48(32-13-5-2-6-14-32)52-49(51-47)43-28-25-35(37-15-7-8-16-38(37)43)33-22-23-36-34(29-33)20-19-30-21-24-42-40(45(30)36)26-27-41-39-17-9-10-18-44(39)53-46(41)42/h3-31H,1-2H3;1-29H
• InChIKey: YRNLECWOIFZFRZ-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.66
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 165103205) is 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)ccc5c43)c21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9oc87)c65)c4)c4ccccc34)n2)cc1.

What is the InChIKey of 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YRNLECWOIFZFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3.C49H29N3O/c1-52(2)46-20-12-11-19-41(46)43-29-28-42-44(48(43)52)26-23-32-21-22-36-31-35(24-25-38(36)47(32)42)37-27-30-45(40-18-10-9-17-39(37)40)51-54-49(33-13-5-3-6-14-33)53-50(55-51)34-15-7-4-8-16-34;1-3-11-31(12-4-1)47-50-48(32-13-5-2-6-14-32)52-49(51-47)43-28-25-35(37-15-7-8-16-38(37)43)33-22-23-36-34(29-33)20-19-30-21-24-42-40(45(30)36)26-27-41-39-17-9-10-18-44(39)53-46(41)42/h3-31H,1-2H3;1-29H.

What are the key properties of 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1377.66 g/mol, XLogP of 26.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165103205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).