14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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

C66H47N3O2 — CID 167065783

IUPAC14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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
SMILESCC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc4cc3n3c4cc5cc(N(c6cccc7c6oc6ccccc67)C6C=CC=CC6)ccc5cc4c(c1)c23
InChIInChI=1S/C66H47N3O2/c1-66(2,3)44-38-55-53-34-40-28-30-47(67(45-16-6-4-7-17-45)57-24-14-22-51-49-20-10-12-26-61(49)70-64(51)57)32-42(40)36-59(53)69-60-37-43-33-48(31-29-41(43)35-54(60)56(39-44)63(55)69)68(46-18-8-5-9-19-46)58-25-15-23-52-50-21-11-13-27-62(50)71-65(52)58/h4-18,20-39,46H,19H2,1-3H3
InChIKeyHQTXYTBDKTVFQZ-UHFFFAOYSA-N
MW914.12 g/mol
LogP18.73
Rot. Bonds6

About 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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

14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 (PubChem CID 167065783) has the molecular formula C66H47N3O2 and a molecular weight of 914.12 g/mol. Its IUPAC name is 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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.

Molecular Properties

Compound Name14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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
PubChem CID167065783
Molecular FormulaC66H47N3O2
Molecular Weight914.12 g/mol
Exact Mass913.37
IUPAC Name14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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
SMILESCC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc4cc3n3c4cc5cc(N(c6cccc7c6oc6ccccc67)C6C=CC=CC6)ccc5cc4c(c1)c23
InChIInChI=1S/C66H47N3O2/c1-66(2,3)44-38-55-53-34-40-28-30-47(67(45-16-6-4-7-17-45)57-24-14-22-51-49-20-10-12-26-61(49)70-64(51)57)32-42(40)36-59(53)69-60-37-43-33-48(31-29-41(43)35-54(60)56(39-44)63(55)69)68(46-18-8-5-9-19-46)58-25-15-23-52-50-21-11-13-27-62(50)71-65(52)58/h4-18,20-39,46H,19H2,1-3H3
InChIKeyHQTXYTBDKTVFQZ-UHFFFAOYSA-N
XLogP18.73
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.12
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 with MolForge

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Related Compounds

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
14-tert-butyl-6,22-bis(4-tert-butylphenyl)-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;14-tert-butyl-6,22-di(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;14-tert-butyl-6,22-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-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(27),13,15,17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene-6,22-diamine
CID 159265747
18-N,28-N-di(dibenzofuran-4-yl)-18-N,28-N,9-triphenyl-9,23-diazanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-18,28-diamine;18-N,18-N,28-N,28-N,9-pentakis-phenyl-9,23-diazanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-18,28-diamine;18-N,18-N,28-N,28-N-tetrakis(4-tert-butylphenyl)-9-phenyl-9,23-diazanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-18,28-diamine
CID 157092055
18,28-bis(4-tert-butylphenyl)-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene;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;18,28-di(dibenzofuran-2-yl)-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene;18,28-diphenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
CID 159115311
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
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
2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361560
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
10,28-ditert-butyl-6-N,21-N-di(dibenzofuran-4-yl)-6-N,21-N-diphenyl-14,24-diazanonacyclo[15.13.1.13,7.02,15.08,13.018,23.024,31.025,30.014,32]dotriaconta-1(31),2(15),3(32),4,6,8(13),9,11,16,18(23),19,21,25(30),26,28-pentadecaene-6,21-diamine
CID 167105186
14-dibenzofuran-2-yl-6,22-bis(9,9-dimethylfluoren-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;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
CID 159842803
9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N,2,16-tetraphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360798
6,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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-14-carbonitrile;6,22-bis(4-tert-butylphenyl)-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-14-carbonitrile;6,22-bis(N-dibenzofuran-4-ylanilino)-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-14-carbonitrile;6,22-bis(N-phenylanilino)-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-14-carbonitrile;6,22-di(carbazol-9-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-14-carbonitrile;6,22-di(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-14-carbonitrile;6,22-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-14-carbonitrile
CID 165083560

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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?
The IUPAC name of 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 167065783) is 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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.
What is the SMILES notation for 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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?
The canonical SMILES for 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 is CC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc4cc3n3c4cc5cc(N(c6cccc7c6oc6ccccc67)C6C=CC=CC6)ccc5cc4c(c1)c23.
What is the InChIKey of 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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?
The InChIKey is HQTXYTBDKTVFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N3O2/c1-66(2,3)44-38-55-53-34-40-28-30-47(67(45-16-6-4-7-17-45)57-24-14-22-51-49-20-10-12-26-61(49)70-64(51)57)32-42(40)36-59(53)69-60-37-43-33-48(31-29-41(43)35-54(60)56(39-44)63(55)69)68(46-18-8-5-9-19-46)58-25-15-23-52-50-21-11-13-27-62(50)71-65(52)58/h4-18,20-39,46H,19H2,1-3H3.
What are the key properties of 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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?
14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 has a molecular weight of 914.12 g/mol, XLogP of 18.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-6-N-cyclohexa-2,4-dien-1-yl-6-N,22-N-di(dibenzofuran-4-yl)-22-N-phenyl-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 is sourced from PubChem (CID 167065783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).