5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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

C79H47F6N3O2 — CID 137416903

IUPAC5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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
SMILESCc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-13-9-19-56-58-21-11-25-68(75(58)89-73(44)56)86(50-33-29-48(30-34-50)78(80,81)82)52-37-40-66-60(41-52)61-42-53(87(51-35-31-49(32-36-51)79(83,84)85)69-26-12-22-59-57-20-10-14-45(2)74(57)90-76(59)69)43-65-72(61)88(66)67-24-8-7-23-62(67)77(65)63-38-27-46-15-3-5-17-54(46)70(63)71-55-18-6-4-16-47(55)28-39-64(71)77/h3-43H,1-2H3
InChIKeyBEMPGNOTZWBRHG-UHFFFAOYSA-N
MW1184.25 g/mol
LogP23.16
Rot. Bonds6

About 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 137416903) has the molecular formula C79H47F6N3O2 and a molecular weight of 1184.25 g/mol. Its IUPAC name is 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 CID137416903
Molecular FormulaC79H47F6N3O2
Molecular Weight1184.25 g/mol
Exact Mass1183.36
IUPAC Name5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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
SMILESCc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-13-9-19-56-58-21-11-25-68(75(58)89-73(44)56)86(50-33-29-48(30-34-50)78(80,81)82)52-37-40-66-60(41-52)61-42-53(87(51-35-31-49(32-36-51)79(83,84)85)69-26-12-22-59-57-20-10-14-45(2)74(57)90-76(59)69)43-65-72(61)88(66)67-24-8-7-23-62(67)77(65)63-38-27-46-15-3-5-17-54(46)70(63)71-55-18-6-4-16-47(55)28-39-64(71)77/h3-43H,1-2H3
InChIKeyBEMPGNOTZWBRHG-UHFFFAOYSA-N
XLogP23.16
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.25
LogP ≤ 523.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 137416903) is 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 Cc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12.
What is the InChIKey of 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 BEMPGNOTZWBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47F6N3O2/c1-44-13-9-19-56-58-21-11-25-68(75(58)89-73(44)56)86(50-33-29-48(30-34-50)78(80,81)82)52-37-40-66-60(41-52)61-42-53(87(51-35-31-49(32-36-51)79(83,84)85)69-26-12-22-59-57-20-10-14-45(2)74(57)90-76(59)69)43-65-72(61)88(66)67-24-8-7-23-62(67)77(65)63-38-27-46-15-3-5-17-54(46)70(63)71-55-18-6-4-16-47(55)28-39-64(71)77/h3-43H,1-2H3.
What are the key properties of 5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 1184.25 g/mol, XLogP of 23.16, 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-methyldibenzofuran-4-yl)-5-N,10-N-bis[4-(trifluoromethyl)phenyl]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 137416903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).