2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole

C49H34N2 — CID 137493062

About 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole

2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole (PubChem CID 137493062) has the molecular formula C49H34N2 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole
• PubChem CID: 137493062
• Molecular Formula: C49H34N2
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole
• SMILES: CCCc1nc2ccccc2n1-c1cccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C49H34N2/c1-2-12-47-50-45-21-9-10-22-46(45)51(47)36-16-11-15-31(28-36)34-23-25-37-35(27-34)24-26-40-41-29-32-13-3-4-14-33(32)30-44(41)49(48(37)40)42-19-7-5-17-38(42)39-18-6-8-20-43(39)49/h3-11,13-30H,2,12H2,1H3
• InChIKey: MWQRVJCZCQYYJV-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole?

The IUPAC name of 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole (CID 137493062) is 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole.

What is the SMILES notation for 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole?

The canonical SMILES for 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole is CCCc1nc2ccccc2n1-c1cccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole?

The InChIKey is MWQRVJCZCQYYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-2-12-47-50-45-21-9-10-22-46(45)51(47)36-16-11-15-31(28-36)34-23-25-37-35(27-34)24-26-40-41-29-32-13-3-4-14-33(32)30-44(41)49(48(37)40)42-19-7-5-17-38(42)39-18-6-8-20-43(39)49/h3-11,13-30H,2,12H2,1H3.

What are the key properties of 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole?

2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole has a molecular weight of 650.82 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole is sourced from PubChem (CID 137493062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).