2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine

C42H29N3 — CID 118472849

IUPAC2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C42H29N3/c1-42(2)36-25-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-32(36)35-24-23-34-31-19-10-9-17-29(31)30-18-11-12-20-33(30)37(34)38(35)42/h3-25H,1-2H3
InChIKeyWJVFYWDACYIXBS-UHFFFAOYSA-N
MW575.72 g/mol
LogP10.64
Rot. Bonds3

About 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine

2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 118472849) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID118472849
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C42H29N3/c1-42(2)36-25-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-32(36)35-24-23-34-31-19-10-9-17-29(31)30-18-11-12-20-33(30)37(34)38(35)42/h3-25H,1-2H3
InChIKeyWJVFYWDACYIXBS-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[2-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118921002
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
CID 167087730
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 137393281
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine
CID 154602693
2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
CID 118472825
2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine
CID 118472851
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 162504612
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088

Frequently Asked Questions

What is the IUPAC name of 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine (CID 118472849) is 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21.
What is the InChIKey of 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is WJVFYWDACYIXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-42(2)36-25-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-32(36)35-24-23-34-31-19-10-9-17-29(31)30-18-11-12-20-33(30)37(34)38(35)42/h3-25H,1-2H3.
What are the key properties of 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine?
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 575.72 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118472849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).