6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile

C60H37N3O — CID 138651531

About 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile

6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile (PubChem CID 138651531) has the molecular formula C60H37N3O and a molecular weight of 815.98 g/mol. Its IUPAC name is 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile
• PubChem CID: 138651531
• Molecular Formula: C60H37N3O
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.29
• IUPAC Name: 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile
• SMILES: Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C#N)cccc23)c(C)c1
• InChI: InChI=1S/C60H37N3O/c1-35-28-31-50(36(2)32-35)62(53-27-13-22-45-44-21-11-15-38(34-61)58(44)64-59(45)53)54-33-49-56(42-19-6-5-17-40(42)54)55-39-16-4-3-14-37(39)29-30-47(55)60(49)46-23-8-10-26-52(46)63-51-25-9-7-18-41(51)43-20-12-24-48(60)57(43)63/h3-33H,1-2H3
• InChIKey: ZOBYHXVPNDMBNM-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 45.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile?

The IUPAC name of 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile (CID 138651531) is 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile.

What is the SMILES notation for 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile?

The canonical SMILES for 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile is Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C#N)cccc23)c(C)c1.

What is the InChIKey of 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile?

The InChIKey is ZOBYHXVPNDMBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3O/c1-35-28-31-50(36(2)32-35)62(53-27-13-22-45-44-21-11-15-38(34-61)58(44)64-59(45)53)54-33-49-56(42-19-6-5-17-40(42)54)55-39-16-4-3-14-37(39)29-30-47(55)60(49)46-23-8-10-26-52(46)63-51-25-9-7-18-41(51)43-20-12-24-48(60)57(43)63/h3-33H,1-2H3.

What are the key properties of 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile?

6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile has a molecular weight of 815.98 g/mol, XLogP of 15.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dimethyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylanilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 138651531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).