2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine

C131H79N13 — CID 160996171

About 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine

2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine (PubChem CID 160996171) has the molecular formula C131H79N13 and a molecular weight of 1835.16 g/mol. Its IUPAC name is 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
• PubChem CID: 160996171
• Molecular Formula: C131H79N13
• Molecular Weight: 1835.16 g/mol
• Exact Mass: 1833.66
• IUPAC Name: 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
• SMILES: c1ccc2c(c1)c(-c1ncncn1)cc1c3ccccc3c3ccccc3c21.c1ccc2c(c1)ccc1c3ccccc3c3cc(-c4ncncn4)c4ccccc4c3c21.c1ccc2cc3c(cc2c1)c1ccccc1c1cc(-c2ncncn2)c2ccccc2c13.c1cnc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)nc1.c1cnc(-c2cc3c4ccccc4ccc3c3ccccc23)nc1
• InChI: InChI=1S/2C29H17N3.C26H16N2.C25H15N3.C22H14N2/c1-2-8-19-14-25-24(13-18(19)7-1)20-9-3-4-10-21(20)26-15-27(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)26;1-2-8-19-18(7-1)13-14-24-20-9-3-4-10-21(20)25-15-26(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)27(19)24;1-2-10-19-17(8-1)18-9-3-5-12-21(18)25-22-13-6-4-11-20(22)24(16-23(19)25)26-27-14-7-15-28-26;1-2-9-18-16(7-1)17-8-3-5-11-20(17)24-21-12-6-4-10-19(21)23(13-22(18)24)25-27-14-26-15-28-25;1-2-7-16-15(6-1)10-11-19-17-8-3-4-9-18(17)21(14-20(16)19)22-23-12-5-13-24-22/h2*1-17H;1-16H;1-15H;1-14H
• InChIKey: TVGUCBWOEIAICE-UHFFFAOYSA-N
• XLogP: 33.12
• TPSA: 167.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.16
LogP ≤ 5	33.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The IUPAC name of 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine (CID 160996171) is 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine.

What is the SMILES notation for 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The canonical SMILES for 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine is c1ccc2c(c1)c(-c1ncncn1)cc1c3ccccc3c3ccccc3c21.c1ccc2c(c1)ccc1c3ccccc3c3cc(-c4ncncn4)c4ccccc4c3c21.c1ccc2cc3c(cc2c1)c1ccccc1c1cc(-c2ncncn2)c2ccccc2c13.c1cnc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)nc1.c1cnc(-c2cc3c4ccccc4ccc3c3ccccc23)nc1.

What is the InChIKey of 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The InChIKey is TVGUCBWOEIAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H17N3.C26H16N2.C25H15N3.C22H14N2/c1-2-8-19-14-25-24(13-18(19)7-1)20-9-3-4-10-21(20)26-15-27(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)26;1-2-8-19-18(7-1)13-14-24-20-9-3-4-10-21(20)25-15-26(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)27(19)24;1-2-10-19-17(8-1)18-9-3-5-12-21(18)25-22-13-6-4-11-20(22)24(16-23(19)25)26-27-14-7-15-28-26;1-2-9-18-16(7-1)17-8-3-5-11-20(17)24-21-12-6-4-10-19(21)23(13-22(18)24)25-27-14-26-15-28-25;1-2-7-16-15(6-1)10-11-19-17-8-3-4-9-18(17)21(14-20(16)19)22-23-12-5-13-24-22/h2*1-17H;1-16H;1-15H;1-14H.

What are the key properties of 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine has a molecular weight of 1835.16 g/mol, XLogP of 33.12, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chrysen-6-ylpyrimidine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaenyl)-1,3,5-triazine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pyrimidine;2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine is sourced from PubChem (CID 160996171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).