9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine

C77H47F2N3O2 — CID 137416398

IUPAC9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine
SMILESCc1ccccc1N(c1cc2c(c3ccccc13)-c1c(cc(N(c3ccccc3C)c3cccc4c3oc3c(F)cccc34)c3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(F)cccc12
InChIInChI=1S/C77H47F2N3O2/c1-44-20-3-11-36-62(44)80(66-40-18-30-54-52-28-16-34-60(78)73(52)83-75(54)66)68-42-58-70(49-25-7-5-22-46(49)68)71-50-26-8-6-23-47(50)69(81(63-37-12-4-21-45(63)2)67-41-19-31-55-53-29-17-35-61(79)74(53)84-76(55)67)43-59(71)77(58)56-32-10-14-39-65(56)82-64-38-13-9-24-48(64)51-27-15-33-57(77)72(51)82/h3-43H,1-2H3
InChIKeyVBANQBARVKKQCE-UHFFFAOYSA-N
MW1084.24 g/mol
LogP21.40
Rot. Bonds6

About 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine

9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine (PubChem CID 137416398) has the molecular formula C77H47F2N3O2 and a molecular weight of 1084.24 g/mol. Its IUPAC name is 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine.

Molecular Properties

Compound Name9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine
PubChem CID137416398
Molecular FormulaC77H47F2N3O2
Molecular Weight1084.24 g/mol
Exact Mass1083.36
IUPAC Name9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine
SMILESCc1ccccc1N(c1cc2c(c3ccccc13)-c1c(cc(N(c3ccccc3C)c3cccc4c3oc3c(F)cccc34)c3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(F)cccc12
InChIInChI=1S/C77H47F2N3O2/c1-44-20-3-11-36-62(44)80(66-40-18-30-54-52-28-16-34-60(78)73(52)83-75(54)66)68-42-58-70(49-25-7-5-22-46(49)68)71-50-26-8-6-23-47(50)69(81(63-37-12-4-21-45(63)2)67-41-19-31-55-53-29-17-35-61(79)74(53)84-76(55)67)43-59(71)77(58)56-32-10-14-39-65(56)82-64-38-13-9-24-48(64)51-27-15-33-57(77)72(51)82/h3-43H,1-2H3
InChIKeyVBANQBARVKKQCE-UHFFFAOYSA-N
XLogP21.40
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.24
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine?
The IUPAC name of 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine (CID 137416398) is 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine.
What is the SMILES notation for 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine?
The canonical SMILES for 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine is Cc1ccccc1N(c1cc2c(c3ccccc13)-c1c(cc(N(c3ccccc3C)c3cccc4c3oc3c(F)cccc34)c3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(F)cccc12.
What is the InChIKey of 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine?
The InChIKey is VBANQBARVKKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47F2N3O2/c1-44-20-3-11-36-62(44)80(66-40-18-30-54-52-28-16-34-60(78)73(52)83-75(54)66)68-42-58-70(49-25-7-5-22-46(49)68)71-50-26-8-6-23-47(50)69(81(63-37-12-4-21-45(63)2)67-41-19-31-55-53-29-17-35-61(79)74(53)84-76(55)67)43-59(71)77(58)56-32-10-14-39-65(56)82-64-38-13-9-24-48(64)51-27-15-33-57(77)72(51)82/h3-43H,1-2H3.
What are the key properties of 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine?
9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine has a molecular weight of 1084.24 g/mol, XLogP of 21.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(2-methylphenyl)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',15'-diamine is sourced from PubChem (CID 137416398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).