11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene

C36H22BNS — CID 164930479

IUPAC11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3cc2-4)c([2H])c1[2H]
InChIInChI=1S/C36H22BNS/c1-3-10-23(11-4-1)24-18-19-30-35(20-24)39-34-17-9-15-27-28-22-33-29(21-31(28)37(30)36(27)34)26-14-7-8-16-32(26)38(33)25-12-5-2-6-13-25/h1-22H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyYAMMEKOYHCVCHD-KJIKOLQBSA-N
MW521.52 g/mol
LogP7.41
Rot. Bonds2

About 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene

11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene (PubChem CID 164930479) has the molecular formula C36H22BNS and a molecular weight of 521.52 g/mol. Its IUPAC name is 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene.

Molecular Properties

Compound Name11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene
PubChem CID164930479
Molecular FormulaC36H22BNS
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3cc2-4)c([2H])c1[2H]
InChIInChI=1S/C36H22BNS/c1-3-10-23(11-4-1)24-18-19-30-35(20-24)39-34-17-9-15-27-28-22-33-29(21-31(28)37(30)36(27)34)26-14-7-8-16-32(26)38(33)25-12-5-2-6-13-25/h1-22H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyYAMMEKOYHCVCHD-KJIKOLQBSA-N
XLogP7.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene with MolForge

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Related Compounds

11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 167592741
3-[4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]phenyl]-9-phenylcarbazole
CID 177127166
3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-carbazol-9-yl-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 164756668
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 168748887
8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 169024838
18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 169030525
5-[2-bromo-3-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]phenyl]-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazole
CID 154593558
1,2,3,4-tetradeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517488
9-(2,3,4,5,6-pentadeuteriophenyl)-3-(4-phenylcarbazol-9-yl)carbazole
CID 171458755
5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 169076608
16-(4-naphthalen-1-ylphenyl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 166022158

Frequently Asked Questions

What is the IUPAC name of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene?
The IUPAC name of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene (CID 164930479) is 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene.
What is the SMILES notation for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene?
The canonical SMILES for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3cc2-4)c([2H])c1[2H].
What is the InChIKey of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene?
The InChIKey is YAMMEKOYHCVCHD-KJIKOLQBSA-N. The full InChI is InChI=1S/C36H22BNS/c1-3-10-23(11-4-1)24-18-19-30-35(20-24)39-34-17-9-15-27-28-22-33-29(21-31(28)37(30)36(27)34)26-14-7-8-16-32(26)38(33)25-12-5-2-6-13-25/h1-22H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene?
11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene has a molecular weight of 521.52 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene is sourced from PubChem (CID 164930479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).