3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]

C39H28 — CID 145353205

About 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]

3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene] (PubChem CID 145353205) has the molecular formula C39H28 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene].

Molecular Properties

• Compound Name: 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]
• PubChem CID: 145353205
• Molecular Formula: C39H28
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.22
• IUPAC Name: 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]
• SMILES: C=CC1=C(/C=C\C)C2(c3ccccc31)c1c(ccc3ccccc13)-c1c2c2ccc(C)cc2c2ccccc12
• InChI: InChI=1S/C39H28/c1-4-12-34-26(5-2)29-16-10-11-18-35(29)39(34)37-27-14-7-6-13-25(27)20-22-32(37)36-30-17-9-8-15-28(30)33-23-24(3)19-21-31(33)38(36)39/h4-23H,2H2,1,3H3/b12-4-
• InChIKey: RONDDIAGFOYJFO-QCDXTXTGSA-N
• XLogP: 10.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]?

The IUPAC name of 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene] (CID 145353205) is 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene].

What is the SMILES notation for 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]?

The canonical SMILES for 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene] is C=CC1=C(/C=C\C)C2(c3ccccc31)c1c(ccc3ccccc13)-c1c2c2ccc(C)cc2c2ccccc12.

What is the InChIKey of 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]?

The InChIKey is RONDDIAGFOYJFO-QCDXTXTGSA-N. The full InChI is InChI=1S/C39H28/c1-4-12-34-26(5-2)29-16-10-11-18-35(29)39(34)37-27-14-7-6-13-25(27)20-22-32(37)36-30-17-9-8-15-28(30)33-23-24(3)19-21-31(33)38(36)39/h4-23H,2H2,1,3H3/b12-4-.

What are the key properties of 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]?

3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene] has a molecular weight of 496.65 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene] is sourced from PubChem (CID 145353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).