19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene

C42H25BN2S — CID 171729158

IUPAC19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
SMILESc1ccc(-c2ccc3sc4ccccc4c3c2N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)cc1
InChIInChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)27-24-25-38-39(32-15-5-9-23-37(32)46-38)42(27)44-35-21-8-6-19-33(35)43-40-29(16-11-22-36(40)44)31-18-10-17-30-28-14-4-7-20-34(28)45(43)41(30)31/h1-25H
InChIKeyQPJWANNTFHUNOT-UHFFFAOYSA-N
MW600.56 g/mol
LogP10.25
Rot. Bonds2

About 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene

19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene (PubChem CID 171729158) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene.

Molecular Properties

Compound Name19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
PubChem CID171729158
Molecular FormulaC42H25BN2S
Molecular Weight600.56 g/mol
Exact Mass600.18
IUPAC Name19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
SMILESc1ccc(-c2ccc3sc4ccccc4c3c2N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)cc1
InChIInChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)27-24-25-38-39(32-15-5-9-23-37(32)46-38)42(27)44-35-21-8-6-19-33(35)43-40-29(16-11-22-36(40)44)31-18-10-17-30-28-14-4-7-20-34(28)45(43)41(30)31/h1-25H
InChIKeyQPJWANNTFHUNOT-UHFFFAOYSA-N
XLogP10.25
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene with MolForge

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Related Compounds

15,21-bis(2-phenyldibenzothiophen-1-yl)-6,30-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171728666
23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
CID 162775445
[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane
CID 171728722
11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030
15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171729217
17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene
CID 170689820
16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728319
11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171399715
7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene
CID 174125113
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959

Frequently Asked Questions

What is the IUPAC name of 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The IUPAC name of 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene (CID 171729158) is 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene.
What is the SMILES notation for 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The canonical SMILES for 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene is c1ccc(-c2ccc3sc4ccccc4c3c2N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)cc1.
What is the InChIKey of 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
The InChIKey is QPJWANNTFHUNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)27-24-25-38-39(32-15-5-9-23-37(32)46-38)42(27)44-35-21-8-6-19-33(35)43-40-29(16-11-22-36(40)44)31-18-10-17-30-28-14-4-7-20-34(28)45(43)41(30)31/h1-25H.
What are the key properties of 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene?
19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene has a molecular weight of 600.56 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene is sourced from PubChem (CID 171729158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).