7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene

C55H33BN2O2 — CID 174140016

IUPAC7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene
SMILESc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C55H33BN2O2/c1-4-17-34(18-5-1)55(35-19-6-2-7-20-35)43-25-12-13-28-46(43)57-51-44(55)26-16-27-45(51)56-49-41(33-42-38-24-11-15-30-48(38)60-54(42)52(49)57)39-31-32-40-37-23-10-14-29-47(37)59-53(40)50(39)58(56)36-21-8-3-9-22-36/h1-33H
InChIKeyGLPKTCKBVGWKRH-UHFFFAOYSA-N
MW764.69 g/mol
LogP12.89
Rot. Bonds3

About 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene

7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene (PubChem CID 174140016) has the molecular formula C55H33BN2O2 and a molecular weight of 764.69 g/mol. Its IUPAC name is 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene.

Molecular Properties

Compound Name7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene
PubChem CID174140016
Molecular FormulaC55H33BN2O2
Molecular Weight764.69 g/mol
Exact Mass764.26
IUPAC Name7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene
SMILESc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C55H33BN2O2/c1-4-17-34(18-5-1)55(35-19-6-2-7-20-35)43-25-12-13-28-46(43)57-51-44(55)26-16-27-45(51)56-49-41(33-42-38-24-11-15-30-48(38)60-54(42)52(49)57)39-31-32-40-37-23-10-14-29-47(37)59-53(40)50(39)58(56)36-21-8-3-9-22-36/h1-33H
InChIKeyGLPKTCKBVGWKRH-UHFFFAOYSA-N
XLogP12.89
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.69
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene with MolForge

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Related Compounds

7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
CID 174016777
26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016479
17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.025,30.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),25,27,29-pentadecaene
CID 174018118
4-oxa-1-aza-21-boraoctacyclo[19.12.0.02,14.03,11.05,10.015,20.022,27.028,33]tritriaconta-2(14),3(11),5,7,9,12,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834746
26,26,30,30,33,33-hexamethyl-15-phenyl-19-(3-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
CID 174017345
37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]
CID 174126316
30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine
CID 174017349
33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine
CID 174124261
7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
CID 174016781
N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine
CID 174124260
11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene
CID 174130661
N-[4-[9-[4-(N-dibenzofuran-4-ylanilino)phenyl]-10-phenylacridin-9-yl]phenyl]-N-phenyldibenzofuran-4-amine;4-(9,10-diphenylacridin-9-yl)-N-[4-(9,10-diphenylacridin-9-yl)phenyl]-N-phenylaniline
CID 161331273

Frequently Asked Questions

What is the IUPAC name of 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene?
The IUPAC name of 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene (CID 174140016) is 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene.
What is the SMILES notation for 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene?
The canonical SMILES for 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene is c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3ccc4c(oc5ccccc54)c32)cc1.
What is the InChIKey of 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene?
The InChIKey is GLPKTCKBVGWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33BN2O2/c1-4-17-34(18-5-1)55(35-19-6-2-7-20-35)43-25-12-13-28-46(43)57-51-44(55)26-16-27-45(51)56-49-41(33-42-38-24-11-15-30-48(38)60-54(42)52(49)57)39-31-32-40-37-23-10-14-29-47(37)59-53(40)50(39)58(56)36-21-8-3-9-22-36/h1-33H.
What are the key properties of 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene?
7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene has a molecular weight of 764.69 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene is sourced from PubChem (CID 174140016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).