2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene

C44H34BNO2S — CID 153185328

IUPAC2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene
SMILESCC12c3ccccc3-c3cc4c5ccccc5n(c4cc31)-c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-c1ccc2c2c1sc1ccccc12
InChIInChI=1S/C44H34BNO2S/c1-42(2)43(3,4)48-45(47-42)25-18-19-28-29-20-21-34(40-30-14-8-11-17-39(30)49-41(29)40)44(5)33-15-9-6-12-26(33)31-23-32-27-13-7-10-16-36(27)46(37(28)22-25)38(32)24-35(31)44/h6-24H,1-5H3
InChIKeyWGYSUABPUDYWRK-UHFFFAOYSA-N
MW651.64 g/mol
LogP10.77
Rot. Bonds1

About 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene

2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene (PubChem CID 153185328) has the molecular formula C44H34BNO2S and a molecular weight of 651.64 g/mol. Its IUPAC name is 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene.

Molecular Properties

Compound Name2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene
PubChem CID153185328
Molecular FormulaC44H34BNO2S
Molecular Weight651.64 g/mol
Exact Mass651.24
IUPAC Name2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene
SMILESCC12c3ccccc3-c3cc4c5ccccc5n(c4cc31)-c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-c1ccc2c2c1sc1ccccc12
InChIInChI=1S/C44H34BNO2S/c1-42(2)43(3,4)48-45(47-42)25-18-19-28-29-20-21-34(40-30-14-8-11-17-39(30)49-41(29)40)44(5)33-15-9-6-12-26(33)31-23-32-27-13-7-10-16-36(27)46(37(28)22-25)38(32)24-35(31)44/h6-24H,1-5H3
InChIKeyWGYSUABPUDYWRK-UHFFFAOYSA-N
XLogP10.77
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.64
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene with MolForge

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Related Compounds

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N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]naphthalen-1-yl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
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N-[4-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]phenyl]phenyl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976345
N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]phenyl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976518
N-[6-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]naphthalen-2-yl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976534
CID 118136295
CID 118136295
9-[10-[9-[2-(2-Carbazol-9-ylphenyl)phenyl]dibenzothiophen-3-yl]triphenylen-2-yl]-3-[3-(2-fluorophenyl)-4-methylphenyl]carbazole
CID 124095301
1-[3-(2-Fluorophenyl)-2-methylphenyl]-9-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 124095317
14-(2-Fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129254567
[2-(Spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-fluorene]-15-ylmethyl)phenyl] thiohypofluorite
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14-[2,6-Ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139552931
5-[4-([1]Benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139552936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene?
The IUPAC name of 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene (CID 153185328) is 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene.
What is the SMILES notation for 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene?
The canonical SMILES for 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene is CC12c3ccccc3-c3cc4c5ccccc5n(c4cc31)-c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-c1ccc2c2c1sc1ccccc12.
What is the InChIKey of 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene?
The InChIKey is WGYSUABPUDYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BNO2S/c1-42(2)43(3,4)48-45(47-42)25-18-19-28-29-20-21-34(40-30-14-8-11-17-39(30)49-41(29)40)44(5)33-15-9-6-12-26(33)31-23-32-27-13-7-10-16-36(27)46(37(28)22-25)38(32)24-35(31)44/h6-24H,1-5H3.
What are the key properties of 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene?
2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene has a molecular weight of 651.64 g/mol, XLogP of 10.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-23-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-29-thia-20-azadecacyclo[25.9.2.19,13.02,10.03,8.012,20.014,19.021,26.028,36.030,35]nonatriaconta-1(36),3,5,7,9,11,13(39),14,16,18,21(26),22,24,27,30,32,34,37-octadecaene is sourced from PubChem (CID 153185328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).