20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]

C38H23BrO — CID 122413356

About 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]

20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene] (PubChem CID 122413356) has the molecular formula C38H23BrO and a molecular weight of 575.51 g/mol. Its IUPAC name is 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene].

Molecular Properties

• Compound Name: 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]
• PubChem CID: 122413356
• Molecular Formula: C38H23BrO
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.09
• IUPAC Name: 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]
• SMILES: COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C1(c2ccccc2-c2ccccc21)c1cc(Br)ccc1-3
• InChI: InChI=1S/C38H23BrO/c1-40-23-15-17-26-30(19-23)24-8-2-3-9-25(24)31-20-33-29-16-14-22(39)18-36(29)38(37(33)21-32(26)31)34-12-6-4-10-27(34)28-11-5-7-13-35(28)38/h2-21H,1H3
• InChIKey: COJGNMWSWYXFMB-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]?

The IUPAC name of 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene] (CID 122413356) is 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene].

What is the SMILES notation for 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]?

The canonical SMILES for 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene] is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C1(c2ccccc2-c2ccccc21)c1cc(Br)ccc1-3.

What is the InChIKey of 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]?

The InChIKey is COJGNMWSWYXFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrO/c1-40-23-15-17-26-30(19-23)24-8-2-3-9-25(24)31-20-33-29-16-14-22(39)18-36(29)38(37(33)21-32(26)31)34-12-6-4-10-27(34)28-11-5-7-13-35(28)38/h2-21H,1H3.

What are the key properties of 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene]?

20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene] has a molecular weight of 575.51 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20'-bromo-5'-methoxyspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene] is sourced from PubChem (CID 122413356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).