19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene

C54H47BN2S — CID 174016695

IUPAC19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
SMILESCc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cccc3c1sc1ccccc13)c1cc(-c3ccccc3)ccc1-2)C(C)(C)CCC5(C)C
InChIInChI=1S/C54H47BN2S/c1-32-27-38-35-24-23-34(33-15-9-8-10-16-33)29-45(35)57(44-21-13-18-37-36-17-11-12-22-48(36)58-51(37)44)55-43-20-14-19-39-50(43)56(47(28-32)49(38)55)46-31-41-40(30-42(46)54(39,6)7)52(2,3)25-26-53(41,4)5/h8-24,27-31H,25-26H2,1-7H3
InChIKeyOEYDTJHBWCTKOL-UHFFFAOYSA-N
MW766.86 g/mol
LogP13.73
Rot. Bonds2

About 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene

19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene (PubChem CID 174016695) has the molecular formula C54H47BN2S and a molecular weight of 766.86 g/mol. Its IUPAC name is 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene.

Molecular Properties

Compound Name19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
PubChem CID174016695
Molecular FormulaC54H47BN2S
Molecular Weight766.86 g/mol
Exact Mass766.36
IUPAC Name19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
SMILESCc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cccc3c1sc1ccccc13)c1cc(-c3ccccc3)ccc1-2)C(C)(C)CCC5(C)C
InChIInChI=1S/C54H47BN2S/c1-32-27-38-35-24-23-34(33-15-9-8-10-16-33)29-45(35)57(44-21-13-18-37-36-17-11-12-22-48(36)58-51(37)44)55-43-20-14-19-39-50(43)56(47(28-32)49(38)55)46-31-41-40(30-42(46)54(39,6)7)52(2,3)25-26-53(41,4)5/h8-24,27-31H,25-26H2,1-7H3
InChIKeyOEYDTJHBWCTKOL-UHFFFAOYSA-N
XLogP13.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene with MolForge

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Related Compounds

5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
CID 174016958
19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-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(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
CID 174141896
19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123222
24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene
CID 174016862
15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017021
17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-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-pentadecaene
CID 174124344
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123231
16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
CID 174018068
28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
CID 174134086
6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174123290
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

Frequently Asked Questions

What is the IUPAC name of 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?
The IUPAC name of 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene (CID 174016695) is 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene.
What is the SMILES notation for 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?
The canonical SMILES for 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene is Cc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cccc3c1sc1ccccc13)c1cc(-c3ccccc3)ccc1-2)C(C)(C)CCC5(C)C.
What is the InChIKey of 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?
The InChIKey is OEYDTJHBWCTKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2S/c1-32-27-38-35-24-23-34(33-15-9-8-10-16-33)29-45(35)57(44-21-13-18-37-36-17-11-12-22-48(36)58-51(37)44)55-43-20-14-19-39-50(43)56(47(28-32)49(38)55)46-31-41-40(30-42(46)54(39,6)7)52(2,3)25-26-53(41,4)5/h8-24,27-31H,25-26H2,1-7H3.
What are the key properties of 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?
19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene has a molecular weight of 766.86 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-dibenzothiophen-4-yl-5,5,8,8,12,12,28-heptamethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene is sourced from PubChem (CID 174016695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).