5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]

C59H34 — CID 140962531

About 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]

5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] (PubChem CID 140962531) has the molecular formula C59H34 and a molecular weight of 742.92 g/mol. Its IUPAC name is 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene].

Molecular Properties

• Compound Name: 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
• PubChem CID: 140962531
• Molecular Formula: C59H34
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.27
• IUPAC Name: 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2-c2c1c1ccc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)cc1c1ccccc21
• InChI: InChI=1S/C59H34/c1-2-16-37-35(15-1)30-32-54-56(37)57-47-26-10-7-21-42(47)50-33-36(29-31-48(50)58(57)59(54)52-27-13-11-22-43(52)44-23-12-14-28-53(44)59)49-34-51-40-19-4-3-17-38(40)39-18-5-8-24-45(39)55(51)46-25-9-6-20-41(46)49/h1-34H
• InChIKey: JXRHAZZIIRVOLO-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	15.77
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 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The IUPAC name of 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] (CID 140962531) is 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene].

What is the SMILES notation for 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The canonical SMILES for 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] is c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2-c2c1c1ccc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)cc1c1ccccc21.

What is the InChIKey of 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The InChIKey is JXRHAZZIIRVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34/c1-2-16-37-35(15-1)30-32-54-56(37)57-47-26-10-7-21-42(47)50-33-36(29-31-48(50)58(57)59(54)52-27-13-11-22-43(52)44-23-12-14-28-53(44)59)49-34-51-40-19-4-3-17-38(40)39-18-5-8-24-45(39)55(51)46-25-9-6-20-41(46)49/h1-34H.

What are the key properties of 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] has a molecular weight of 742.92 g/mol, XLogP of 15.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] is sourced from PubChem (CID 140962531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).