benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene

C77H82 — CID 144810295

IUPACbenzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene
SMILESC=C1CCCc2ccccc2C12c1ccccc1-c1cc(C)ccc12.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C=CC2.Cc1cccc2ccccc12.Cc1ccccc1.c1ccccc1
InChIInChI=1S/C25H22.C14H14.C11H10.C10H10.C7H8.C6H6.2C2H6/c1-17-14-15-24-21(16-17)20-11-4-6-13-23(20)25(24)18(2)8-7-10-19-9-3-5-12-22(19)25;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-5-6-9-3-2-4-10(9)7-8;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-2/h3-6,9,11-16H,2,7-8,10H2,1H3;3-10H,1-2H3;2-8H,1H3;2,4-7H,3H2,1H3;2-6H,1H3;1-6H;2*1-2H3
InChIKeyCXAZQUPBTXXYRU-UHFFFAOYSA-N
MW1007.50 g/mol
LogP21.62
Rot. Bonds1

About benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene

benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene (PubChem CID 144810295) has the molecular formula C77H82 and a molecular weight of 1007.50 g/mol. Its IUPAC name is benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene.

Molecular Properties

Compound Namebenzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene
PubChem CID144810295
Molecular FormulaC77H82
Molecular Weight1007.50 g/mol
Exact Mass1006.64
IUPAC Namebenzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene
SMILESC=C1CCCc2ccccc2C12c1ccccc1-c1cc(C)ccc12.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C=CC2.Cc1cccc2ccccc12.Cc1ccccc1.c1ccccc1
InChIInChI=1S/C25H22.C14H14.C11H10.C10H10.C7H8.C6H6.2C2H6/c1-17-14-15-24-21(16-17)20-11-4-6-13-23(20)25(24)18(2)8-7-10-19-9-3-5-12-22(19)25;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-5-6-9-3-2-4-10(9)7-8;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-2/h3-6,9,11-16H,2,7-8,10H2,1H3;3-10H,1-2H3;2-8H,1H3;2,4-7H,3H2,1H3;2-6H,1H3;1-6H;2*1-2H3
InChIKeyCXAZQUPBTXXYRU-UHFFFAOYSA-N
XLogP21.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.50
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene?
The IUPAC name of benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene (CID 144810295) is benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene.
What is the SMILES notation for benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene?
The canonical SMILES for benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene is C=C1CCCc2ccccc2C12c1ccccc1-c1cc(C)ccc12.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C=CC2.Cc1cccc2ccccc12.Cc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene?
The InChIKey is CXAZQUPBTXXYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22.C14H14.C11H10.C10H10.C7H8.C6H6.2C2H6/c1-17-14-15-24-21(16-17)20-11-4-6-13-23(20)25(24)18(2)8-7-10-19-9-3-5-12-22(19)25;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-5-6-9-3-2-4-10(9)7-8;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-2/h3-6,9,11-16H,2,7-8,10H2,1H3;3-10H,1-2H3;2-8H,1H3;2,4-7H,3H2,1H3;2-6H,1H3;1-6H;2*1-2H3.
What are the key properties of benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene?
benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene has a molecular weight of 1007.50 g/mol, XLogP of 21.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;5-methyl-1H-indene;3'-methyl-6-methylidenespiro[8,9-dihydro-7H-benzo[7]annulene-5,9'-fluorene];1-methyl-4-(4-methylphenyl)benzene;1-methylnaphthalene;toluene is sourced from PubChem (CID 144810295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).