8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene

C44H48B2S2 — CID 101401200

IUPAC8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene
SMILESCCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1S2)B(c1c(C)cc(C)cc1C)c1cc(CCCC)ccc1S3
InChIInChI=1S/C44H48B2S2/c1-9-11-13-33-15-17-39-35(23-33)45(43-29(5)19-27(3)20-30(43)6)37-25-42-38(26-41(37)47-39)46(44-31(7)21-28(4)22-32(44)8)36-24-34(14-12-10-2)16-18-40(36)48-42/h15-26H,9-14H2,1-8H3
InChIKeyQEAGCGNWIBNHDA-UHFFFAOYSA-N
MW662.63 g/mol
LogP8.18
Rot. Bonds8

About 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene

8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene (PubChem CID 101401200) has the molecular formula C44H48B2S2 and a molecular weight of 662.63 g/mol. Its IUPAC name is 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene.

Molecular Properties

Compound Name8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene
PubChem CID101401200
Molecular FormulaC44H48B2S2
Molecular Weight662.63 g/mol
Exact Mass662.34
IUPAC Name8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene
SMILESCCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1S2)B(c1c(C)cc(C)cc1C)c1cc(CCCC)ccc1S3
InChIInChI=1S/C44H48B2S2/c1-9-11-13-33-15-17-39-35(23-33)45(43-29(5)19-27(3)20-30(43)6)37-25-42-38(26-41(37)47-39)46(44-31(7)21-28(4)22-32(44)8)36-24-34(14-12-10-2)16-18-40(36)48-42/h15-26H,9-14H2,1-8H3
InChIKeyQEAGCGNWIBNHDA-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene?
The IUPAC name of 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene (CID 101401200) is 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene.
What is the SMILES notation for 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene?
The canonical SMILES for 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene is CCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1S2)B(c1c(C)cc(C)cc1C)c1cc(CCCC)ccc1S3.
What is the InChIKey of 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene?
The InChIKey is QEAGCGNWIBNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48B2S2/c1-9-11-13-33-15-17-39-35(23-33)45(43-29(5)19-27(3)20-30(43)6)37-25-42-38(26-41(37)47-39)46(44-31(7)21-28(4)22-32(44)8)36-24-34(14-12-10-2)16-18-40(36)48-42/h15-26H,9-14H2,1-8H3.
What are the key properties of 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene?
8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene has a molecular weight of 662.63 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19-dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene is sourced from PubChem (CID 101401200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).