5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine

C77H43F6N3O2 — CID 138652000

About 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine

5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine (PubChem CID 138652000) has the molecular formula C77H43F6N3O2 and a molecular weight of 1156.20 g/mol. Its IUPAC name is 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine.

Molecular Properties

• Compound Name: 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine
• PubChem CID: 138652000
• Molecular Formula: C77H43F6N3O2
• Molecular Weight: 1156.20 g/mol
• Exact Mass: 1155.33
• IUPAC Name: 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine
• SMILES: FC(F)(F)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5cccc6c5oc5c(C(F)(F)F)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12
• InChI: InChI=1S/C77H43F6N3O2/c78-76(79,80)61-30-13-25-52-54-27-15-33-66(73(54)87-71(52)61)84(46-19-3-1-4-20-46)48-37-40-64-56(41-48)57-42-49(85(47-21-5-2-6-22-47)67-34-16-28-55-53-26-14-31-62(77(81,82)83)72(53)88-74(55)67)43-63-70(57)86(64)65-32-12-11-29-58(65)75(63)59-38-35-44-17-7-9-23-50(44)68(59)69-51-24-10-8-18-45(51)36-39-60(69)75/h1-43H
• InChIKey: LOSJYZFSUHRVPZ-UHFFFAOYSA-N
• XLogP: 22.54
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.20
LogP ≤ 5	22.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine?

The IUPAC name of 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine (CID 138652000) is 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine.

What is the SMILES notation for 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine?

The canonical SMILES for 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine is FC(F)(F)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5cccc6c5oc5c(C(F)(F)F)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12.

What is the InChIKey of 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine?

The InChIKey is LOSJYZFSUHRVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H43F6N3O2/c78-76(79,80)61-30-13-25-52-54-27-15-33-66(73(54)87-71(52)61)84(46-19-3-1-4-20-46)48-37-40-64-56(41-48)57-42-49(85(47-21-5-2-6-22-47)67-34-16-28-55-53-26-14-31-62(77(81,82)83)72(53)88-74(55)67)43-63-70(57)86(64)65-32-12-11-29-58(65)75(63)59-38-35-44-17-7-9-23-50(44)68(59)69-51-24-10-8-18-45(51)36-39-60(69)75/h1-43H.

What are the key properties of 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine?

5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine has a molecular weight of 1156.20 g/mol, XLogP of 22.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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]-5,10-diamine is sourced from PubChem (CID 138652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).