7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene

C62H76 — CID 144613528

About 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene

7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene (PubChem CID 144613528) has the molecular formula C62H76 and a molecular weight of 821.29 g/mol. Its IUPAC name is 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene.

Molecular Properties

• Compound Name: 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene
• PubChem CID: 144613528
• Molecular Formula: C62H76
• Molecular Weight: 821.29 g/mol
• Exact Mass: 820.59
• IUPAC Name: 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene
• SMILES: C=C/C(C)=C(\C=C)c1ccccc1C.C=C/C(C)=C(\C=C/C)C(/CC)=C(C(=C\C)/Cc1ccc2c(c1)C(C)(C)c1cc(C)c(C=C)c(C=C)c1-2)\C1CC1.CC.Cc1ccccc1
• InChI: InChI=1S/C39H46.C14H16.C7H8.C2H6/c1-11-17-33(25(7)12-2)32(16-6)37(29-19-20-29)28(13-3)23-27-18-21-34-35(24-27)39(9,10)36-22-26(8)30(14-4)31(15-5)38(34)36;1-5-11(3)13(6-2)14-10-8-7-9-12(14)4;1-7-5-3-2-4-6-7;1-2/h11-15,17-18,21-22,24,29H,2,4-5,16,19-20,23H2,1,3,6-10H3;5-10H,1-2H2,3-4H3;2-6H,1H3;1-2H3/b17-11-,28-13-,33-25+,37-32-;13-11+
• InChIKey: MFMKJYOWUMRYSQ-JTJOWTEESA-N
• XLogP: 18.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.29
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene?

The IUPAC name of 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene (CID 144613528) is 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene.

What is the SMILES notation for 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene?

The canonical SMILES for 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene is C=C/C(C)=C(\C=C)c1ccccc1C.C=C/C(C)=C(\C=C/C)C(/CC)=C(C(=C\C)/Cc1ccc2c(c1)C(C)(C)c1cc(C)c(C=C)c(C=C)c1-2)\C1CC1.CC.Cc1ccccc1.

What is the InChIKey of 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene?

The InChIKey is MFMKJYOWUMRYSQ-JTJOWTEESA-N. The full InChI is InChI=1S/C39H46.C14H16.C7H8.C2H6/c1-11-17-33(25(7)12-2)32(16-6)37(29-19-20-29)28(13-3)23-27-18-21-34-35(24-27)39(9,10)36-22-26(8)30(14-4)31(15-5)38(34)36;1-5-11(3)13(6-2)14-10-8-7-9-12(14)4;1-7-5-3-2-4-6-7;1-2/h11-15,17-18,21-22,24,29H,2,4-5,16,19-20,23H2,1,3,6-10H3;5-10H,1-2H2,3-4H3;2-6H,1H3;1-2H3/b17-11-,28-13-,33-25+,37-32-;13-11+;;.

What are the key properties of 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene?

7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene has a molecular weight of 821.29 g/mol, XLogP of 18.43, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene is sourced from PubChem (CID 144613528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).