3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]

C48H34O2 — CID 142066878

About 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]

3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene] (PubChem CID 142066878) has the molecular formula C48H34O2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene].

Molecular Properties

• Compound Name: 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]
• PubChem CID: 142066878
• Molecular Formula: C48H34O2
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.26
• IUPAC Name: 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]
• SMILES: C=CC1=C(C=C)C2(c3c4c(c5cc(OC)ccc5c31)OC(c1ccccc1)(c1ccc(C)cc1)C=C4)c1cccc3ccc4cccc2c4c13
• InChI: InChI=1S/C48H34O2/c1-5-35-39(6-2)48(40-16-10-12-30-20-21-31-13-11-17-41(48)43(31)42(30)40)45-37-26-27-47(32-14-8-7-9-15-32,33-22-18-29(3)19-23-33)50-46(37)38-28-34(49-4)24-25-36(38)44(35)45/h5-28H,1-2H2,3-4H3
• InChIKey: CWARVPQWCPPRFX-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]?

The IUPAC name of 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene] (CID 142066878) is 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene].

What is the SMILES notation for 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]?

The canonical SMILES for 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene] is C=CC1=C(C=C)C2(c3c4c(c5cc(OC)ccc5c31)OC(c1ccccc1)(c1ccc(C)cc1)C=C4)c1cccc3ccc4cccc2c4c13.

What is the InChIKey of 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]?

The InChIKey is CWARVPQWCPPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O2/c1-5-35-39(6-2)48(40-16-10-12-30-20-21-31-13-11-17-41(48)43(31)42(30)40)45-37-26-27-47(32-14-8-7-9-15-32,33-22-18-29(3)19-23-33)50-46(37)38-28-34(49-4)24-25-36(38)44(35)45/h5-28H,1-2H2,3-4H3.

What are the key properties of 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]?

3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene] has a molecular weight of 642.80 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis(ethenyl)-15-methoxy-10-(4-methylphenyl)-10-phenylspiro[11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaene-5,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene] is sourced from PubChem (CID 142066878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).