5-N,10-N-bis(2-methylphenyl)-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

C79H47F6N3O2 — CID 138651882

IUPAC5-N,10-N-bis(2-methylphenyl)-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
SMILESCc1ccccc1N(c1ccc2c(c1)c1cc(N(c3ccccc3C)c3cccc4c3oc3c(C(F)(F)F)cccc34)cc3c1n2-c1ccccc1C31c2ccc3ccccc3c2-c2c1ccc1ccccc21)c1cccc2c1oc1c(C(F)(F)F)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-17-3-10-30-64(44)86(68-33-15-25-54-52-23-13-28-61(78(80,81)82)73(52)89-75(54)68)48-37-40-66-56(41-48)57-42-49(87(65-31-11-4-18-45(65)2)69-34-16-26-55-53-24-14-29-62(79(83,84)85)74(53)90-76(55)69)43-63-72(57)88(66)67-32-12-9-27-58(67)77(63)59-38-35-46-19-5-7-21-50(46)70(59)71-51-22-8-6-20-47(51)36-39-60(71)77/h3-43H,1-2H3
InChIKeyMPIIAVONHJYPOH-UHFFFAOYSA-N
MW1184.25 g/mol
LogP23.16
Rot. Bonds6

About 5-N,10-N-bis(2-methylphenyl)-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-bis(2-methylphenyl)-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 138651882) has the molecular formula C79H47F6N3O2 and a molecular weight of 1184.25 g/mol. Its IUPAC name is 5-N,10-N-bis(2-methylphenyl)-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 Name5-N,10-N-bis(2-methylphenyl)-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 CID138651882
Molecular FormulaC79H47F6N3O2
Molecular Weight1184.25 g/mol
Exact Mass1183.36
IUPAC Name5-N,10-N-bis(2-methylphenyl)-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
SMILESCc1ccccc1N(c1ccc2c(c1)c1cc(N(c3ccccc3C)c3cccc4c3oc3c(C(F)(F)F)cccc34)cc3c1n2-c1ccccc1C31c2ccc3ccccc3c2-c2c1ccc1ccccc21)c1cccc2c1oc1c(C(F)(F)F)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-17-3-10-30-64(44)86(68-33-15-25-54-52-23-13-28-61(78(80,81)82)73(52)89-75(54)68)48-37-40-66-56(41-48)57-42-49(87(65-31-11-4-18-45(65)2)69-34-16-26-55-53-24-14-29-62(79(83,84)85)74(53)90-76(55)69)43-63-72(57)88(66)67-32-12-9-27-58(67)77(63)59-38-35-46-19-5-7-21-50(46)70(59)71-51-22-8-6-20-47(51)36-39-60(71)77/h3-43H,1-2H3
InChIKeyMPIIAVONHJYPOH-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(2-methylphenyl)-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 with MolForge

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Related Compounds

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CID 176729842
N-dibenzofuran-2-yl-9-phenyl-N-[4-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]carbazol-3-amine
CID 129092370
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129123770
10-[4,8-Bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine
CID 129148181
24-[4-(4-Phenylquinolin-2-yl)phenyl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129292576
2-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223314
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(4-fluoranthen-3-ylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223315
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(2-phenylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223316
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CID 134223317
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(3-phenylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223318
7-Dibenzofuran-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223321
10-(7,7-Dimethyl-5-naphthalen-1-ylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223324

Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-bis(2-methylphenyl)-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-bis(2-methylphenyl)-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 138651882) is 5-N,10-N-bis(2-methylphenyl)-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-bis(2-methylphenyl)-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-bis(2-methylphenyl)-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 Cc1ccccc1N(c1ccc2c(c1)c1cc(N(c3ccccc3C)c3cccc4c3oc3c(C(F)(F)F)cccc34)cc3c1n2-c1ccccc1C31c2ccc3ccccc3c2-c2c1ccc1ccccc21)c1cccc2c1oc1c(C(F)(F)F)cccc12.
What is the InChIKey of 5-N,10-N-bis(2-methylphenyl)-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 MPIIAVONHJYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47F6N3O2/c1-44-17-3-10-30-64(44)86(68-33-15-25-54-52-23-13-28-61(78(80,81)82)73(52)89-75(54)68)48-37-40-66-56(41-48)57-42-49(87(65-31-11-4-18-45(65)2)69-34-16-26-55-53-24-14-29-62(79(83,84)85)74(53)90-76(55)69)43-63-72(57)88(66)67-32-12-9-27-58(67)77(63)59-38-35-46-19-5-7-21-50(46)70(59)71-51-22-8-6-20-47(51)36-39-60(71)77/h3-43H,1-2H3.
What are the key properties of 5-N,10-N-bis(2-methylphenyl)-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-bis(2-methylphenyl)-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 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(2-methylphenyl)-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 138651882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).