6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine

C64H50N2O2 — CID 166033162

IUPAC6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)ccc3cc2-4)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C64H50N2O2/c1-63(2,3)43-23-29-45(30-24-43)65(57-17-11-15-51-49-13-7-9-19-59(49)67-61(51)57)47-27-21-39-35-53-54-36-40-22-28-48(34-42(40)38-56(54)55(53)37-41(39)33-47)66(46-31-25-44(26-32-46)64(4,5)6)58-18-12-16-52-50-14-8-10-20-60(50)68-62(52)58/h7-38H,1-6H3
InChIKeyJSZKRBCAHWNQSI-UHFFFAOYSA-N
MW879.12 g/mol
LogP18.97
Rot. Bonds6

About 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine

6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine (PubChem CID 166033162) has the molecular formula C64H50N2O2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine.

Molecular Properties

Compound Name6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
PubChem CID166033162
Molecular FormulaC64H50N2O2
Molecular Weight879.12 g/mol
Exact Mass878.39
IUPAC Name6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)ccc3cc2-4)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C64H50N2O2/c1-63(2,3)43-23-29-45(30-24-43)65(57-17-11-15-51-49-13-7-9-19-59(49)67-61(51)57)47-27-21-39-35-53-54-36-40-22-28-48(34-42(40)38-56(54)55(53)37-41(39)33-47)66(46-31-25-44(26-32-46)64(4,5)6)58-18-12-16-52-50-14-8-10-20-60(50)68-62(52)58/h7-38H,1-6H3
InChIKeyJSZKRBCAHWNQSI-UHFFFAOYSA-N
XLogP18.97
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine with MolForge

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Related Compounds

N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032684
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
N-[16,17-bis(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaenyl]-N-(5-tert-butyl-2-methylphenyl)dibenzofuran-4-amine
CID 166032355
N-(4-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032751
5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633429
9-N,25-N-di(dibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497471
N-(17-carbazol-9-yl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-phenyldibenzofuran-4-amine
CID 166032307
14-dibenzofuran-2-yl-6-N,22-N-di(dibenzofuran-4-yl)-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158754876
8-N,18-N-bis(4-tert-butylphenyl)-8-N,18-N-bis(4-phenylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-8,18-diamine
CID 146666166
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032595
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine
CID 139574656
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446

Frequently Asked Questions

What is the IUPAC name of 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine?
The IUPAC name of 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine (CID 166033162) is 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine.
What is the SMILES notation for 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine?
The canonical SMILES for 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine is CC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)ccc3cc2-4)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine?
The InChIKey is JSZKRBCAHWNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N2O2/c1-63(2,3)43-23-29-45(30-24-43)65(57-17-11-15-51-49-13-7-9-19-59(49)67-61(51)57)47-27-21-39-35-53-54-36-40-22-28-48(34-42(40)38-56(54)55(53)37-41(39)33-47)66(46-31-25-44(26-32-46)64(4,5)6)58-18-12-16-52-50-14-8-10-20-60(50)68-62(52)58/h7-38H,1-6H3.
What are the key properties of 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine?
6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine has a molecular weight of 879.12 g/mol, XLogP of 18.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine is sourced from PubChem (CID 166033162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).