20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine

C60H48BN3O — CID 174126984

IUPAC20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2ccc(N(c4ccccc4)c4ccccc4)cc2N(c2cccc4c2oc2ccccc24)c2c1c-3cc1ccccc21
InChIInChI=1S/C60H48BN3O/c1-59(2,3)38-28-31-51-46(33-38)48-34-39(60(4,5)6)35-49-47-32-37-18-13-14-23-43(37)57-55(47)61(64(51)56(48)49)50-30-29-42(62(40-19-9-7-10-20-40)41-21-11-8-12-22-41)36-53(50)63(57)52-26-17-25-45-44-24-15-16-27-54(44)65-58(45)52/h7-36H,1-6H3
InChIKeyBPDJFYQNDXBKGO-UHFFFAOYSA-N
MW837.88 g/mol
LogP15.33
Rot. Bonds4

About 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine

20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine (PubChem CID 174126984) has the molecular formula C60H48BN3O and a molecular weight of 837.88 g/mol. Its IUPAC name is 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine.

Molecular Properties

Compound Name20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine
PubChem CID174126984
Molecular FormulaC60H48BN3O
Molecular Weight837.88 g/mol
Exact Mass837.39
IUPAC Name20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2ccc(N(c4ccccc4)c4ccccc4)cc2N(c2cccc4c2oc2ccccc24)c2c1c-3cc1ccccc21
InChIInChI=1S/C60H48BN3O/c1-59(2,3)38-28-31-51-46(33-38)48-34-39(60(4,5)6)35-49-47-32-37-18-13-14-23-43(37)57-55(47)61(64(51)56(48)49)50-30-29-42(62(40-19-9-7-10-20-40)41-21-11-8-12-22-41)36-53(50)63(57)52-26-17-25-45-44-24-15-16-27-54(44)65-58(45)52/h7-36H,1-6H3
InChIKeyBPDJFYQNDXBKGO-UHFFFAOYSA-N
XLogP15.33
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.88
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine with MolForge

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Related Compounds

23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
CID 174130070
15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene
CID 174126991
8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine
CID 174130064
4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-23-amine
CID 176814165
34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
CID 174129854
14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
CID 174127047
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
6,11-ditert-butyl-26-dibenzofuran-2-yl-23,36-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.029,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14(40),15,17,19,21,24,27,29(37),30,32,34,38-octadecaene
CID 174130078
6,11-ditert-butyl-N,N-diphenyl-26-thia-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-amine
CID 174127294
34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
CID 174129904
13-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.024,29.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine
CID 174129846
N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine
CID 174126558

Frequently Asked Questions

What is the IUPAC name of 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine?
The IUPAC name of 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine (CID 174126984) is 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine.
What is the SMILES notation for 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine?
The canonical SMILES for 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2ccc(N(c4ccccc4)c4ccccc4)cc2N(c2cccc4c2oc2ccccc24)c2c1c-3cc1ccccc21.
What is the InChIKey of 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine?
The InChIKey is BPDJFYQNDXBKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3O/c1-59(2,3)38-28-31-51-46(33-38)48-34-39(60(4,5)6)35-49-47-32-37-18-13-14-23-43(37)57-55(47)61(64(51)56(48)49)50-30-29-42(62(40-19-9-7-10-20-40)41-21-11-8-12-22-41)36-53(50)63(57)52-26-17-25-45-44-24-15-16-27-54(44)65-58(45)52/h7-36H,1-6H3.
What are the key properties of 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine?
20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine has a molecular weight of 837.88 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine is sourced from PubChem (CID 174126984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).