1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole

C47H30N2 — CID 137494359

About 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole

1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole (PubChem CID 137494359) has the molecular formula C47H30N2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole.

Molecular Properties

• Compound Name: 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole
• PubChem CID: 137494359
• Molecular Formula: C47H30N2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.24
• IUPAC Name: 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole
• SMILES: Cn1c(-c2ccccc2)nc2cc(-c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3c-5ccc4ccccc34)ccc21
• InChI: InChI=1S/C47H30N2/c1-49-44-24-22-33(28-43(44)48-46(49)30-12-3-2-4-13-30)31-19-20-32-26-39-38-23-21-29-11-5-6-14-35(29)45(38)47(42(39)27-34(32)25-31)40-17-9-7-15-36(40)37-16-8-10-18-41(37)47/h2-28H,1H3
• InChIKey: SVQDEHYWWYAGEH-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole?

The IUPAC name of 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole (CID 137494359) is 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole.

What is the SMILES notation for 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole?

The canonical SMILES for 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole is Cn1c(-c2ccccc2)nc2cc(-c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3c-5ccc4ccccc34)ccc21.

What is the InChIKey of 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole?

The InChIKey is SVQDEHYWWYAGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2/c1-49-44-24-22-33(28-43(44)48-46(49)30-12-3-2-4-13-30)31-19-20-32-26-39-38-23-21-29-11-5-6-14-35(29)45(38)47(42(39)27-34(32)25-31)40-17-9-7-15-36(40)37-16-8-10-18-41(37)47/h2-28H,1H3.

What are the key properties of 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole?

1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole has a molecular weight of 622.77 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole is sourced from PubChem (CID 137494359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).