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

C48H33N3 — CID 118921002

IUPAC2-[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
SMILESCC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C48H33N3/c1-48(2)42-28-25-32(29-41(42)39-27-26-38-36-22-11-10-20-34(36)35-21-12-13-23-37(35)43(38)44(39)48)33-19-9-14-24-40(33)47-50-45(30-15-5-3-6-16-30)49-46(51-47)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyQBDCSARTNTVTSH-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.31
Rot. Bonds4

About 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

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 (PubChem CID 118921002) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118921002
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name2-[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
SMILESCC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C48H33N3/c1-48(2)42-28-25-32(29-41(42)39-27-26-38-36-22-11-10-20-34(36)35-21-12-13-23-37(35)43(38)44(39)48)33-19-9-14-24-40(33)47-50-45(30-15-5-3-6-16-30)49-46(51-47)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyQBDCSARTNTVTSH-UHFFFAOYSA-N
XLogP12.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 118427313
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-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 166751802
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)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-dodecaene
CID 123876471
2-[2-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170680833
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2,4-diphenyl-6-[2-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
CID 163660771
2-[3-[4-(9,9-dimethylfluoren-3-yl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174327334
2-[4-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465824
4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138599973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.
What is the InChIKey of 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?
The InChIKey is QBDCSARTNTVTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)42-28-25-32(29-41(42)39-27-26-38-36-22-11-10-20-34(36)35-21-12-13-23-37(35)43(38)44(39)48)33-19-9-14-24-40(33)47-50-45(30-15-5-3-6-16-30)49-46(51-47)31-17-7-4-8-18-31/h3-29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118921002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).