3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole

C54H31NO2 — CID 154600099

About 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole

3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 154600099) has the molecular formula C54H31NO2 and a molecular weight of 725.85 g/mol. Its IUPAC name is 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 154600099
• Molecular Formula: C54H31NO2
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.24
• IUPAC Name: 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6c(-c7ccc8c(c7)oc7cc9c%10ccccc%10c%10ccccc%10c9cc78)cccc6c5c4)ccc32)cc1
• InChI: InChI=1S/C54H31NO2/c1-2-11-35(12-3-1)55-49-20-9-8-17-41(49)46-27-32(22-25-50(46)55)33-23-26-51-47(28-33)43-19-10-18-36(54(43)57-51)34-21-24-42-48-30-44-39-15-6-4-13-37(39)38-14-5-7-16-40(38)45(44)31-53(48)56-52(42)29-34/h1-31H
• InChIKey: GUSMOZBHAPHIBX-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole (CID 154600099) is 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6c(-c7ccc8c(c7)oc7cc9c%10ccccc%10c%10ccccc%10c9cc78)cccc6c5c4)ccc32)cc1.

What is the InChIKey of 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

The InChIKey is GUSMOZBHAPHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NO2/c1-2-11-35(12-3-1)55-49-20-9-8-17-41(49)46-27-32(22-25-50(46)55)33-23-26-51-47(28-33)43-19-10-18-36(54(43)57-51)34-21-24-42-48-30-44-39-15-6-4-13-37(39)38-14-5-7-16-40(38)45(44)31-53(48)56-52(42)29-34/h1-31H.

What are the key properties of 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole?

3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 725.85 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 154600099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).