2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine

C40H27N3 — CID 162733300

IUPAC2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3CCC6)n2)cc1
InChIInChI=1S/C40H27N3/c1-3-12-27(13-4-1)38-41-39(28-14-5-2-6-15-28)43-40(42-38)33-24-23-32-31-22-21-25-11-7-8-18-29(25)36(31)34-20-10-17-26-16-9-19-30(33)37(32)35(26)34/h1-8,10-15,17-18,20-24H,9,16,19H2
InChIKeyFWYYEGJWKDNFBN-UHFFFAOYSA-N
MW549.68 g/mol
LogP9.97
Rot. Bonds3

About 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine

2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 162733300) has the molecular formula C40H27N3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID162733300
Molecular FormulaC40H27N3
Molecular Weight549.68 g/mol
Exact Mass549.22
IUPAC Name2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3CCC6)n2)cc1
InChIInChI=1S/C40H27N3/c1-3-12-27(13-4-1)38-41-39(28-14-5-2-6-15-28)43-40(42-38)33-24-23-32-31-22-21-25-11-7-8-18-29(25)36(31)34-20-10-17-26-16-9-19-30(33)37(32)35(26)34/h1-8,10-15,17-18,20-24H,9,16,19H2
InChIKeyFWYYEGJWKDNFBN-UHFFFAOYSA-N
XLogP9.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-phenyl-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 171043959
2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162733203
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
2-(7-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[4-(1,2,3,4-tetrahydrophenanthren-9-yl)phenyl]-1,3,5-triazine
CID 174358591
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
2,4-diphenyl-6-(4-triphenylen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155451025
2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 146230615
2-phenanthren-4-yl-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 122416284

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine (CID 162733300) is 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3CCC6)n2)cc1.
What is the InChIKey of 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FWYYEGJWKDNFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3/c1-3-12-27(13-4-1)38-41-39(28-14-5-2-6-15-28)43-40(42-38)33-24-23-32-31-22-21-25-11-7-8-18-29(25)36(31)34-20-10-17-26-16-9-19-30(33)37(32)35(26)34/h1-8,10-15,17-18,20-24H,9,16,19H2.
What are the key properties of 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?
2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 549.68 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexacyclo[11.10.2.05,24.09,25.014,23.015,20]pentacosa-1(24),2,4,9(25),10,12,14(23),15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 162733300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).