24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C60H52BN3O — CID 158605736

IUPAC24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccccc3)c3ccccc3-c3cccc4oc5ccccc5c34)cc1N2c1ccccc1
InChIInChI=1S/C60H52BN3O/c1-58(2,3)39-36-51-56-52(37-39)64-57-46(59(4)34-16-17-35-60(59,64)5)27-19-28-48(57)61(56)47-33-32-42(38-50(47)63(51)41-22-10-7-11-23-41)62(40-20-8-6-9-21-40)49-29-14-12-24-43(49)44-26-18-31-54-55(44)45-25-13-15-30-53(45)65-54/h6-15,18-33,36-38H,16-17,34-35H2,1-5H3
InChIKeyHWEUCAIYSFLRRB-UHFFFAOYSA-N
MW841.91 g/mol
LogP14.38
Rot. Bonds5

About 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 158605736) has the molecular formula C60H52BN3O and a molecular weight of 841.91 g/mol. Its IUPAC name is 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

Compound Name24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
PubChem CID158605736
Molecular FormulaC60H52BN3O
Molecular Weight841.91 g/mol
Exact Mass841.42
IUPAC Name24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccccc3)c3ccccc3-c3cccc4oc5ccccc5c34)cc1N2c1ccccc1
InChIInChI=1S/C60H52BN3O/c1-58(2,3)39-36-51-56-52(37-39)64-57-46(59(4)34-16-17-35-60(59,64)5)27-19-28-48(57)61(56)47-33-32-42(38-50(47)63(51)41-22-10-7-11-23-41)62(40-20-8-6-9-21-40)49-29-14-12-24-43(49)44-26-18-31-54-55(44)45-25-13-15-30-53(45)65-54/h6-15,18-33,36-38H,16-17,34-35H2,1-5H3
InChIKeyHWEUCAIYSFLRRB-UHFFFAOYSA-N
XLogP14.38
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.91
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine with MolForge

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Related Compounds

24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344732
N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344713
N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344696
3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174062550
N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174083862
N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344712
7-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene;11,18-ditert-butyl-N,N,8,14-tetraphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 165075030
19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 164842361
11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine
CID 164841995
21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344700
24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine
CID 174027878
3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344639

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The IUPAC name of 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 158605736) is 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.
What is the SMILES notation for 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The canonical SMILES for 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccccc3)c3ccccc3-c3cccc4oc5ccccc5c34)cc1N2c1ccccc1.
What is the InChIKey of 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The InChIKey is HWEUCAIYSFLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52BN3O/c1-58(2,3)39-36-51-56-52(37-39)64-57-46(59(4)34-16-17-35-60(59,64)5)27-19-28-48(57)61(56)47-33-32-42(38-50(47)63(51)41-22-10-7-11-23-41)62(40-20-8-6-9-21-40)49-29-14-12-24-43(49)44-26-18-31-54-55(44)45-25-13-15-30-53(45)65-54/h6-15,18-33,36-38H,16-17,34-35H2,1-5H3.
What are the key properties of 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 841.91 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 158605736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).