5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine

C62H62N2O2 — CID 146666142

IUPAC5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3oc4cc5cc6oc7cccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)c7c6cc5cc4c23)cc1
InChIInChI=1S/C62H62N2O2/c1-59(2,3)41-19-27-45(28-20-41)63(46-29-21-42(22-30-46)60(4,5)6)51-15-13-17-53-57(51)49-35-39-36-50-56(38-40(39)37-55(49)65-53)66-54-18-14-16-52(58(50)54)64(47-31-23-43(24-32-47)61(7,8)9)48-33-25-44(26-34-48)62(10,11)12/h13-38H,1-12H3
InChIKeyLFQITWFIQFHTKZ-UHFFFAOYSA-N
MW867.19 g/mol
LogP18.77
Rot. Bonds6

About 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine

5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine (PubChem CID 146666142) has the molecular formula C62H62N2O2 and a molecular weight of 867.19 g/mol. Its IUPAC name is 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine.

Molecular Properties

Compound Name5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine
PubChem CID146666142
Molecular FormulaC62H62N2O2
Molecular Weight867.19 g/mol
Exact Mass866.48
IUPAC Name5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3oc4cc5cc6oc7cccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)c7c6cc5cc4c23)cc1
InChIInChI=1S/C62H62N2O2/c1-59(2,3)41-19-27-45(28-20-41)63(46-29-21-42(22-30-46)60(4,5)6)51-15-13-17-53-57(51)49-35-39-36-50-56(38-40(39)37-55(49)65-53)66-54-18-14-16-52(58(50)54)64(47-31-23-43(24-32-47)61(7,8)9)48-33-25-44(26-34-48)62(10,11)12/h13-38H,1-12H3
InChIKeyLFQITWFIQFHTKZ-UHFFFAOYSA-N
XLogP18.77
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.19
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine with MolForge

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Related Compounds

7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[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 146497236
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
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[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 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[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 168753193
N-(4-tert-butylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-1-amine
CID 134393185
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[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 168753229
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[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 168753134
7-N,7-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,19-diamine
CID 155007853
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(1-phenyldibenzofuran-2-yl)-12-oxapentacyclo[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 171728710
9-N,23-N-di(dibenzofuran-1-yl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361145
7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-12-oxapentacyclo[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 168753310
7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-12-oxapentacyclo[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 168753289

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine?
The IUPAC name of 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine (CID 146666142) is 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine.
What is the SMILES notation for 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine?
The canonical SMILES for 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3oc4cc5cc6oc7cccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)c7c6cc5cc4c23)cc1.
What is the InChIKey of 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine?
The InChIKey is LFQITWFIQFHTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2O2/c1-59(2,3)41-19-27-45(28-20-41)63(46-29-21-42(22-30-46)60(4,5)6)51-15-13-17-53-57(51)49-35-39-36-50-56(38-40(39)37-55(49)65-53)66-54-18-14-16-52(58(50)54)64(47-31-23-43(24-32-47)61(7,8)9)48-33-25-44(26-34-48)62(10,11)12/h13-38H,1-12H3.
What are the key properties of 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine?
5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine has a molecular weight of 867.19 g/mol, XLogP of 18.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,21-N,21-N-tetrakis(4-tert-butylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene-5,21-diamine is sourced from PubChem (CID 146666142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).