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

C79H51F2N3O2 — CID 137416392

IUPAC9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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
SMILESCc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(F)cccc23)c(C)c1
InChIInChI=1S/C79H51F2N3O2/c1-44-36-38-64(46(3)40-44)82(68-34-16-26-56-54-24-14-30-62(80)75(54)85-77(56)68)70-42-60-72(51-21-7-5-18-48(51)70)73-52-22-8-6-19-49(52)71(83(65-39-37-45(2)41-47(65)4)69-35-17-27-57-55-25-15-31-63(81)76(55)86-78(57)69)43-61(73)79(60)58-28-10-12-33-67(58)84-66-32-11-9-20-50(66)53-23-13-29-59(79)74(53)84/h5-43H,1-4H3
InChIKeyIQGPUQZXJDBNTQ-UHFFFAOYSA-N
MW1112.29 g/mol
LogP22.02
Rot. Bonds6

About 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 137416392) has the molecular formula C79H51F2N3O2 and a molecular weight of 1112.29 g/mol. Its IUPAC name is 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 CID137416392
Molecular FormulaC79H51F2N3O2
Molecular Weight1112.29 g/mol
Exact Mass1111.39
IUPAC Name9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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
SMILESCc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(F)cccc23)c(C)c1
InChIInChI=1S/C79H51F2N3O2/c1-44-36-38-64(46(3)40-44)82(68-34-16-26-56-54-24-14-30-62(80)75(54)85-77(56)68)70-42-60-72(51-21-7-5-18-48(51)70)73-52-22-8-6-19-49(52)71(83(65-39-37-45(2)41-47(65)4)69-35-17-27-57-55-25-15-31-63(81)76(55)86-78(57)69)43-61(73)79(60)58-28-10-12-33-67(58)84-66-32-11-9-20-50(66)53-23-13-29-59(79)74(53)84/h5-43H,1-4H3
InChIKeyIQGPUQZXJDBNTQ-UHFFFAOYSA-N
XLogP22.02
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.29
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 137416392) is 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(F)cccc23)c(C)c1.
What is the InChIKey of 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 IQGPUQZXJDBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51F2N3O2/c1-44-36-38-64(46(3)40-44)82(68-34-16-26-56-54-24-14-30-62(80)75(54)85-77(56)68)70-42-60-72(51-21-7-5-18-48(51)70)73-52-22-8-6-19-49(52)71(83(65-39-37-45(2)41-47(65)4)69-35-17-27-57-55-25-15-31-63(81)76(55)86-78(57)69)43-61(73)79(60)58-28-10-12-33-67(58)84-66-32-11-9-20-50(66)53-23-13-29-59(79)74(53)84/h5-43H,1-4H3.
What are the key properties of 9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 1112.29 g/mol, XLogP of 22.02, 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(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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 137416392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).