1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene

C42H34 — CID 142323613

IUPAC1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene
SMILESC/C(=C\Cc1cccc(-c2ccc3c(c2)c2ccccc2c2ccc(-c4ccccc4C)c(C)c23)c1)c1ccccc1
InChIInChI=1S/C42H34/c1-28(32-14-5-4-6-15-32)20-21-31-13-11-16-33(26-31)34-22-23-40-41(27-34)38-19-10-9-18-37(38)39-25-24-36(30(3)42(39)40)35-17-8-7-12-29(35)2/h4-20,22-27H,21H2,1-3H3/b28-20+
InChIKeyMWEJOPRZPHTTBK-VFCFBJKWSA-N
MW538.73 g/mol
LogP11.74
Rot. Bonds5

About 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene

1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene (PubChem CID 142323613) has the molecular formula C42H34 and a molecular weight of 538.73 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene
PubChem CID142323613
Molecular FormulaC42H34
Molecular Weight538.73 g/mol
Exact Mass538.27
IUPAC Name1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene
SMILESC/C(=C\Cc1cccc(-c2ccc3c(c2)c2ccccc2c2ccc(-c4ccccc4C)c(C)c23)c1)c1ccccc1
InChIInChI=1S/C42H34/c1-28(32-14-5-4-6-15-32)20-21-31-13-11-16-33(26-31)34-22-23-40-41(27-34)38-19-10-9-18-37(38)39-25-24-36(30(3)42(39)40)35-17-8-7-12-29(35)2/h4-20,22-27H,21H2,1-3H3/b28-20+
InChIKeyMWEJOPRZPHTTBK-VFCFBJKWSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354
2,11-bis(4-methylphenyl)-6-phenyltriphenylene;2,6-bis[3-(3-phenylphenyl)phenyl]triphenylene;2,7-bis[2-(2-phenylphenyl)phenyl]triphenylene;2,11-bis[2-(3-phenylphenyl)phenyl]triphenylene;2,3,6,11-tetrakis(2-methylphenyl)-7,10-bis(2-methyl-4-phenylphenyl)triphenylene;2,6,10-tris(3-phenylphenyl)triphenylene
CID 160949121
7,14,25,32-tetrakis(2-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401931
2-[8-(2-methylphenyl)-9H-fluoren-1-yl]triphenylene
CID 157108614
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
CID 145452603
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186
2-methyl-1,3-bis(2-methyl-4-phenylphenyl)benzene
CID 162497500
2-[3-(1,2,2-triphenylethenyl)phenyl]triphenylene
CID 58472030
4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 134320887
benzenecarboximidamide;8-[7'-(3-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene;phenylmethanamine
CID 164569188
N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide
CID 145452719

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene (CID 142323613) is 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene is C/C(=C\Cc1cccc(-c2ccc3c(c2)c2ccccc2c2ccc(-c4ccccc4C)c(C)c23)c1)c1ccccc1.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene?
The InChIKey is MWEJOPRZPHTTBK-VFCFBJKWSA-N. The full InChI is InChI=1S/C42H34/c1-28(32-14-5-4-6-15-32)20-21-31-13-11-16-33(26-31)34-22-23-40-41(27-34)38-19-10-9-18-37(38)39-25-24-36(30(3)42(39)40)35-17-8-7-12-29(35)2/h4-20,22-27H,21H2,1-3H3/b28-20+.
What are the key properties of 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene?
1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene has a molecular weight of 538.73 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene is sourced from PubChem (CID 142323613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).