2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene

C56H49N3 — CID 162733365

IUPAC2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1.CCC(C)c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc2c3ccc4ccccc4c3c3cccc(C)c3c12
InChIInChI=1S/C49H39N3.C7H10/c1-5-31(3)42-28-38(29-43-40-27-26-35-13-9-10-16-39(35)45(40)41-17-11-12-32(4)44(41)46(42)43)49-51-47(36-14-7-6-8-15-36)50-48(52-49)37-24-22-34(23-25-37)33-20-18-30(2)19-21-33;1-7-5-3-2-4-6-7/h6-29,31H,5H2,1-4H3;3,5-6H,2,4H2,1H3
InChIKeyLOTTXGKPZUHKQH-UHFFFAOYSA-N
MW764.03 g/mol
LogP15.57
Rot. Bonds6

About 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene

2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene (PubChem CID 162733365) has the molecular formula C56H49N3 and a molecular weight of 764.03 g/mol. Its IUPAC name is 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene
PubChem CID162733365
Molecular FormulaC56H49N3
Molecular Weight764.03 g/mol
Exact Mass763.39
IUPAC Name2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1.CCC(C)c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc2c3ccc4ccccc4c3c3cccc(C)c3c12
InChIInChI=1S/C49H39N3.C7H10/c1-5-31(3)42-28-38(29-43-40-27-26-35-13-9-10-16-39(35)45(40)41-17-11-12-32(4)44(41)46(42)43)49-51-47(36-14-7-6-8-15-36)50-48(52-49)37-24-22-34(23-25-37)33-20-18-30(2)19-21-33;1-7-5-3-2-4-6-7/h6-29,31H,5H2,1-4H3;3,5-6H,2,4H2,1H3
InChIKeyLOTTXGKPZUHKQH-UHFFFAOYSA-N
XLogP15.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155034946
2-(3,5-diphenylphenyl)-4-(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)-6-phenyl-1,3,5-triazine
CID 134577270
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-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
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-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167410521
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
2-[3-(4-methylphenyl)-5-naphthalen-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(4-methylphenyl)-5-naphthalen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(4-methylphenyl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162132064
2-[4-(5-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine
CID 137392729

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene (CID 162733365) is 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene is CC1=CCCC=C1.CCC(C)c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc2c3ccc4ccccc4c3c3cccc(C)c3c12.
What is the InChIKey of 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene?
The InChIKey is LOTTXGKPZUHKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3.C7H10/c1-5-31(3)42-28-38(29-43-40-27-26-35-13-9-10-16-39(35)45(40)41-17-11-12-32(4)44(41)46(42)43)49-51-47(36-14-7-6-8-15-36)50-48(52-49)37-24-22-34(23-25-37)33-20-18-30(2)19-21-33;1-7-5-3-2-4-6-7/h6-29,31H,5H2,1-4H3;3,5-6H,2,4H2,1H3.
What are the key properties of 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene?
2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene has a molecular weight of 764.03 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-yl-9-methyl-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)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 162733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).