5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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

C83H59F2N3O2 — CID 138651957

IUPAC5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc4c(c3)c3cc(N(c5ccccc5F)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)c3ccccc3F)cccc12
InChIInChI=1S/C83H59F2N3O2/c1-81(2,3)63-30-17-25-54-56-27-19-37-72(79(56)89-77(54)63)86(70-35-15-12-32-66(70)84)50-41-44-68-58(45-50)59-46-51(87(71-36-16-13-33-67(71)85)73-38-20-28-57-55-26-18-31-64(82(4,5)6)78(55)90-80(57)73)47-65-76(59)88(68)69-34-14-11-29-60(69)83(65)61-42-39-48-21-7-9-23-52(48)74(61)75-53-24-10-8-22-49(53)40-43-62(75)83/h7-47H,1-6H3
InChIKeyMZXBNTBJVCXNCD-UHFFFAOYSA-N
MW1168.40 g/mol
LogP23.38
Rot. Bonds6

About 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 138651957) has the molecular formula C83H59F2N3O2 and a molecular weight of 1168.40 g/mol. Its IUPAC name is 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 Name5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 CID138651957
Molecular FormulaC83H59F2N3O2
Molecular Weight1168.40 g/mol
Exact Mass1167.46
IUPAC Name5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc4c(c3)c3cc(N(c5ccccc5F)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)c3ccccc3F)cccc12
InChIInChI=1S/C83H59F2N3O2/c1-81(2,3)63-30-17-25-54-56-27-19-37-72(79(56)89-77(54)63)86(70-35-15-12-32-66(70)84)50-41-44-68-58(45-50)59-46-51(87(71-36-16-13-33-67(71)85)73-38-20-28-57-55-26-18-31-64(82(4,5)6)78(55)90-80(57)73)47-65-76(59)88(68)69-34-14-11-29-60(69)83(65)61-42-39-48-21-7-9-23-52(48)74(61)75-53-24-10-8-22-49(53)40-43-62(75)83/h7-47H,1-6H3
InChIKeyMZXBNTBJVCXNCD-UHFFFAOYSA-N
XLogP23.38
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.40
LogP ≤ 523.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 138651957) is 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 CC(C)(C)c1cccc2c1oc1c(N(c3ccc4c(c3)c3cc(N(c5ccccc5F)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)c3ccccc3F)cccc12.
What is the InChIKey of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 MZXBNTBJVCXNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H59F2N3O2/c1-81(2,3)63-30-17-25-54-56-27-19-37-72(79(56)89-77(54)63)86(70-35-15-12-32-66(70)84)50-41-44-68-58(45-50)59-46-51(87(71-36-16-13-33-67(71)85)73-38-20-28-57-55-26-18-31-64(82(4,5)6)78(55)90-80(57)73)47-65-76(59)88(68)69-34-14-11-29-60(69)83(65)61-42-39-48-21-7-9-23-52(48)74(61)75-53-24-10-8-22-49(53)40-43-62(75)83/h7-47H,1-6H3.
What are the key properties of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 1168.40 g/mol, XLogP of 23.38, 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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-fluorophenyl)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 138651957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).