2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]

C46H31NO — CID 135140041

About 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]

2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] (PubChem CID 135140041) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene].

Molecular Properties

• Compound Name: 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
• PubChem CID: 135140041
• Molecular Formula: C46H31NO
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.24
• IUPAC Name: 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc4oc5ccccc5c4c3)ccc21
• InChI: InChI=1S/C46H31NO/c1-45(2)34-15-5-6-16-36(34)46(37-17-7-9-20-41(37)47-40-19-8-3-12-30(40)32-14-11-18-38(46)44(32)47)39-27-29(22-24-35(39)45)28-23-25-43-33(26-28)31-13-4-10-21-42(31)48-43/h3-27H,1-2H3
• InChIKey: JBDOGNGEVKLIGI-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The IUPAC name of 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] (CID 135140041) is 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene].

What is the SMILES notation for 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The canonical SMILES for 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc4oc5ccccc5c4c3)ccc21.

What is the InChIKey of 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

The InChIKey is JBDOGNGEVKLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-45(2)34-15-5-6-16-36(34)46(37-17-7-9-20-41(37)47-40-19-8-3-12-30(40)32-14-11-18-38(46)44(32)47)39-27-29(22-24-35(39)45)28-23-25-43-33(26-28)31-13-4-10-21-42(31)48-43/h3-27H,1-2H3.

What are the key properties of 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]?

2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] has a molecular weight of 613.76 g/mol, XLogP of 11.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene] is sourced from PubChem (CID 135140041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).