2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H35N3 — CID 145018243

About 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 145018243) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 145018243
• Molecular Formula: C45H35N3
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.28
• IUPAC Name: 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)CCC(c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)c1ccccc1-3
• InChI: InChI=1S/C45H35N3/c1-45(2)40-23-12-11-22-37(40)39-28-38-32(27-41(39)45)24-25-34(35-20-9-10-21-36(35)38)31-18-13-19-33(26-31)44-47-42(29-14-5-3-6-15-29)46-43(48-44)30-16-7-4-8-17-30/h3-23,26-28,34H,24-25H2,1-2H3
• InChIKey: AJYXZYYYYZUOMW-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 145018243) is 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)CCC(c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)c1ccccc1-3.

What is the InChIKey of 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is AJYXZYYYYZUOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-45(2)40-23-12-11-22-37(40)39-28-38-32(27-41(39)45)24-25-34(35-20-9-10-21-36(35)38)31-18-13-19-33(26-31)44-47-42(29-14-5-3-6-15-29)46-43(48-44)30-16-7-4-8-17-30/h3-23,26-28,34H,24-25H2,1-2H3.

What are the key properties of 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 617.80 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 145018243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).