9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine

C61H38F6N2O2 — CID 90142431

IUPAC9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
SMILESCC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38F6N2O2/c1-59(2)49-34-52(69(39-28-24-37(25-29-39)61(65,66)67)51-18-10-16-47-44-13-6-8-20-54(44)71-58(47)51)42-11-3-4-14-45(42)55(49)48-31-21-35-33-40(30-32-41(35)56(48)59)68(38-26-22-36(23-27-38)60(62,63)64)50-17-9-15-46-43-12-5-7-19-53(43)70-57(46)50/h3-34H,1-2H3
InChIKeySTMSXWLQADSVED-UHFFFAOYSA-N
MW944.98 g/mol
LogP19.08
Rot. Bonds6

About 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine

9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine (PubChem CID 90142431) has the molecular formula C61H38F6N2O2 and a molecular weight of 944.98 g/mol. Its IUPAC name is 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine.

Molecular Properties

Compound Name9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
PubChem CID90142431
Molecular FormulaC61H38F6N2O2
Molecular Weight944.98 g/mol
Exact Mass944.28
IUPAC Name9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
SMILESCC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38F6N2O2/c1-59(2)49-34-52(69(39-28-24-37(25-29-39)61(65,66)67)51-18-10-16-47-44-13-6-8-20-54(44)71-58(47)51)42-11-3-4-14-45(42)55(49)48-31-21-35-33-40(30-32-41(35)56(48)59)68(38-26-22-36(23-27-38)60(62,63)64)50-17-9-15-46-43-12-5-7-19-53(43)70-57(46)50/h3-34H,1-2H3
InChIKeySTMSXWLQADSVED-UHFFFAOYSA-N
XLogP19.08
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.98
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine with MolForge

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Related Compounds

4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
CID 90142430
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
CID 90140402
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
9-N,18-N-di(dibenzofuran-4-yl)-12,12,15,15-tetramethyl-9-N,18-N-bis(4-trimethylsilylphenyl)hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-9,18-diamine
CID 140758762
N,N-bis(5,5,15,15-tetramethyl-21-hexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-1(24),2(14),3,6,8,10,12,16,18,20,22-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,15,15-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,15,15-tetramethyl-21-hexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(24),2(14),3,5(13),6,8,10,16,18,20,22-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-7-hexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine
CID 159406658
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
5-N,9-N-bis(4-tert-butylphenyl)-9-N-dibenzofuran-4-yl-7,7-dimethyl-5-N-(8-triphenylsilyldibenzofuran-4-yl)benzo[c]fluorene-5,9-diamine
CID 162060019
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 90140184

Frequently Asked Questions

What is the IUPAC name of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine?
The IUPAC name of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine (CID 90142431) is 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine.
What is the SMILES notation for 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine?
The canonical SMILES for 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine is CC1(C)c2cc(N(c3ccc(C(F)(F)F)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)ccc3c21.
What is the InChIKey of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine?
The InChIKey is STMSXWLQADSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F6N2O2/c1-59(2)49-34-52(69(39-28-24-37(25-29-39)61(65,66)67)51-18-10-16-47-44-13-6-8-20-54(44)71-58(47)51)42-11-3-4-14-45(42)55(49)48-31-21-35-33-40(30-32-41(35)56(48)59)68(38-26-22-36(23-27-38)60(62,63)64)50-17-9-15-46-43-12-5-7-19-53(43)70-57(46)50/h3-34H,1-2H3.
What are the key properties of 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine?
9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine has a molecular weight of 944.98 g/mol, XLogP of 19.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine is sourced from PubChem (CID 90142431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).