2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene

C65H60 — CID 156706376

IUPAC2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene
SMILESCCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)-c2ccccc2CCC3C)ccc1C
InChIInChI=1S/C30H28.C22H20.C13H12/c1-20-8-4-6-10-26(20)29-18-24(15-13-22(29)3)25-16-17-27-21(2)12-14-23-9-5-7-11-28(23)30(27)19-25;1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h4-11,13,15-19,21H,12,14H2,1-3H3;4-15H,3H2,1-2H3;2-10H,1H3
InChIKeyWAFYAVXRYBQPJM-UHFFFAOYSA-N
MW841.20 g/mol
LogP18.68
Rot. Bonds5

About 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene

2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene (PubChem CID 156706376) has the molecular formula C65H60 and a molecular weight of 841.20 g/mol. Its IUPAC name is 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene
PubChem CID156706376
Molecular FormulaC65H60
Molecular Weight841.20 g/mol
Exact Mass840.47
IUPAC Name2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene
SMILESCCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)-c2ccccc2CCC3C)ccc1C
InChIInChI=1S/C30H28.C22H20.C13H12/c1-20-8-4-6-10-26(20)29-18-24(15-13-22(29)3)25-16-17-27-21(2)12-14-23-9-5-7-11-28(23)30(27)19-25;1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h4-11,13,15-19,21H,12,14H2,1-3H3;4-15H,3H2,1-2H3;2-10H,1H3
InChIKeyWAFYAVXRYBQPJM-UHFFFAOYSA-N
XLogP18.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.20
LogP ≤ 518.68
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-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene
CID 144660006
2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
4-butan-2-yl-1,2-bis[3-(3-methylphenyl)phenyl]benzene;1-methyl-3,5-bis[3-(3-methylphenyl)phenyl]benzene;2-methyl-1,4-bis[3-(3-methylphenyl)phenyl]benzene;1-methyl-3,5-bis[3-(3-methylphenyl)-5-phenylphenyl]benzene;1-methyl-3,5-bis[3-(4-methylphenyl)-5-phenylphenyl]benzene;1-[2-methyl-4-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-3-(3-methylphenyl)-5-phenylbenzene
CID 161054987
1-butan-2-yl-2-(2-methylphenyl)-4-(3-methylphenyl)benzene
CID 145018366
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
2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
CID 144803406
3-[4-methyl-3-[2-(1-triphenylen-2-ylpropyl)phenyl]phenyl]-9-(2-phenylphenyl)carbazole
CID 146334118
2-butan-2-yl-8-phenyldibenzofuran;ethane
CID 142405868
4,8,14-trimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 142288787
2-butan-2-yl-9,9-diphenylfluorene;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-phenylbenzene
CID 144810091
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene?
The IUPAC name of 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene (CID 156706376) is 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene.
What is the SMILES notation for 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene?
The canonical SMILES for 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene is CCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)-c2ccccc2CCC3C)ccc1C.
What is the InChIKey of 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene?
The InChIKey is WAFYAVXRYBQPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28.C22H20.C13H12/c1-20-8-4-6-10-26(20)29-18-24(15-13-22(29)3)25-16-17-27-21(2)12-14-23-9-5-7-11-28(23)30(27)19-25;1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h4-11,13,15-19,21H,12,14H2,1-3H3;4-15H,3H2,1-2H3;2-10H,1H3.
What are the key properties of 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene?
2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene has a molecular weight of 841.20 g/mol, XLogP of 18.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yltriphenylene;8-methyl-4-[4-methyl-3-(2-methylphenyl)phenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;1-methyl-4-phenylbenzene is sourced from PubChem (CID 156706376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).