1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane

C70H80 — CID 143424070

IUPAC1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane
SMILESC/C=C/c1ccc2ccc3c(-c4cccc(C)c4)cc(-c4cccc(C)c4)c4ccc1c2c34.CC.CC1=C(c2ccccc2C)C=CCC1.CCC.CCCC.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C33H26.C14H16.C14H14.C4H10.C3H8.C2H6/c1-4-7-23-12-13-24-14-15-28-30(25-10-5-8-21(2)18-25)20-31(26-11-6-9-22(3)19-26)29-17-16-27(23)32(24)33(28)29;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-3-4-2;1-3-2;1-2/h4-20H,1-3H3;3,5-7,9-10H,4,8H2,1-2H3;3-10H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b7-4+;;;;;
InChIKeyIZQIJCPNAOOFGC-UCNBBMSTSA-N
MW921.41 g/mol
LogP21.91
Rot. Bonds6

About 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane

1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane (PubChem CID 143424070) has the molecular formula C70H80 and a molecular weight of 921.41 g/mol. Its IUPAC name is 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane.

Molecular Properties

Compound Name1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane
PubChem CID143424070
Molecular FormulaC70H80
Molecular Weight921.41 g/mol
Exact Mass920.63
IUPAC Name1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane
SMILESC/C=C/c1ccc2ccc3c(-c4cccc(C)c4)cc(-c4cccc(C)c4)c4ccc1c2c34.CC.CC1=C(c2ccccc2C)C=CCC1.CCC.CCCC.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C33H26.C14H16.C14H14.C4H10.C3H8.C2H6/c1-4-7-23-12-13-24-14-15-28-30(25-10-5-8-21(2)18-25)20-31(26-11-6-9-22(3)19-26)29-17-16-27(23)32(24)33(28)29;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-3-4-2;1-3-2;1-2/h4-20H,1-3H3;3,5-7,9-10H,4,8H2,1-2H3;3-10H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b7-4+;;;;;
InChIKeyIZQIJCPNAOOFGC-UCNBBMSTSA-N
XLogP21.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.41
LogP ≤ 521.91
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

1-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 145174438
butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
CID 145204048
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
1,4-dimethyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 144508719
1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
CID 161370892
ethane;bis(1-methyl-2-(2-methylphenyl)benzene);1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1,2-xylene;1,3-xylene
CID 163847388
1,6-dimethyl-2-(2-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane;1-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]benzene;1-methyl-2-phenylbenzene
CID 144596149
1-(4,6-diphenyl-2-pyridinyl)-3-methyl-2-phenylindole;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 145105502
1,3-dimethyl-5-(3-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene
CID 143743281
3,5-dimethyl-9-phenylphenanthrene
CID 132535300
4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene
CID 145032184
1-(2-methylphenyl)naphthalene;1-(3-methylphenyl)naphthalene;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;3-methyl-1-phenylnaphthalene;6-methyl-1-phenylnaphthalene
CID 157429164

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane?
The IUPAC name of 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane (CID 143424070) is 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane.
What is the SMILES notation for 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane?
The canonical SMILES for 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane is C/C=C/c1ccc2ccc3c(-c4cccc(C)c4)cc(-c4cccc(C)c4)c4ccc1c2c34.CC.CC1=C(c2ccccc2C)C=CCC1.CCC.CCCC.Cc1ccccc1-c1ccccc1C.
What is the InChIKey of 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane?
The InChIKey is IZQIJCPNAOOFGC-UCNBBMSTSA-N. The full InChI is InChI=1S/C33H26.C14H16.C14H14.C4H10.C3H8.C2H6/c1-4-7-23-12-13-24-14-15-28-30(25-10-5-8-21(2)18-25)20-31(26-11-6-9-22(3)19-26)29-17-16-27(23)32(24)33(28)29;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-3-4-2;1-3-2;1-2/h4-20H,1-3H3;3,5-7,9-10H,4,8H2,1-2H3;3-10H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b7-4+;;;;;.
What are the key properties of 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane?
1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane has a molecular weight of 921.41 g/mol, XLogP of 21.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane is sourced from PubChem (CID 143424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).