N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine

C61H37NOS — CID 130463327

About N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine

N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine (PubChem CID 130463327) has the molecular formula C61H37NOS and a molecular weight of 832.04 g/mol. Its IUPAC name is N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
• PubChem CID: 130463327
• Molecular Formula: C61H37NOS
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.26
• IUPAC Name: N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
• SMILES: c1ccc(-c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccccc2C32c3ccccc3-c3c2ccc2sc4ccccc4c32)c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C61H37NOS/c1-2-17-38(18-3-1)40-19-8-13-28-52(40)62(53-29-16-31-55-59(53)45-24-9-14-30-54(45)63-55)39-33-34-50-47(37-39)42-21-5-4-20-41(42)43-22-6-11-26-48(43)61(50)49-27-12-7-23-44(49)58-51(61)35-36-57-60(58)46-25-10-15-32-56(46)64-57/h1-37H
• InChIKey: UIIMJCMOUUZHTJ-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine?

The IUPAC name of N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine (CID 130463327) is N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine.

What is the SMILES notation for N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine?

The canonical SMILES for N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccccc2C32c3ccccc3-c3c2ccc2sc4ccccc4c32)c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine?

The InChIKey is UIIMJCMOUUZHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NOS/c1-2-17-38(18-3-1)40-19-8-13-28-52(40)62(53-29-16-31-55-59(53)45-24-9-14-30-54(45)63-55)39-33-34-50-47(37-39)42-21-5-4-20-41(42)43-22-6-11-26-48(43)61(50)49-27-12-7-23-44(49)58-51(61)35-36-57-60(58)46-25-10-15-32-56(46)64-57/h1-37H.

What are the key properties of N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine?

N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine has a molecular weight of 832.04 g/mol, XLogP of 17.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine is sourced from PubChem (CID 130463327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).