12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene

C48H60BClN6S3 — CID 134915878

IUPAC12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene
SMILESCCCCCCCCSc1ccc2c(c1)/C1=N/c3c4ccc(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5ccc(SCCCCCCCC)cc5/c3=N/C2=N1)=N4
InChIInChI=1S/C48H60BClN6S3/c1-4-7-10-13-16-19-28-57-34-22-25-37-40(31-34)44-51-43(37)52-47-41-32-35(58-29-20-17-14-11-8-5-2)24-27-39(41)46-54-48-42-33-36(59-30-21-18-15-12-9-6-3)23-26-38(42)45(53-44)55(48)49(50)56(46)47/h22-27,31-33H,4-21,28-30H2,1-3H3/b52-43-,52-47-,53-44-,53-45-
InChIKeyCILOANMABWBNFZ-LVECAIFXSA-N
MW863.52 g/mol
LogP14.31
Rot. Bonds24

About 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene

12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 134915878) has the molecular formula C48H60BClN6S3 and a molecular weight of 863.52 g/mol. Its IUPAC name is 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene
PubChem CID134915878
Molecular FormulaC48H60BClN6S3
Molecular Weight863.52 g/mol
Exact Mass862.38
IUPAC Name12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene
SMILESCCCCCCCCSc1ccc2c(c1)/C1=N/c3c4ccc(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5ccc(SCCCCCCCC)cc5/c3=N/C2=N1)=N4
InChIInChI=1S/C48H60BClN6S3/c1-4-7-10-13-16-19-28-57-34-22-25-37-40(31-34)44-51-43(37)52-47-41-32-35(58-29-20-17-14-11-8-5-2)24-27-39(41)46-54-48-42-33-36(59-30-21-18-15-12-9-6-3)23-26-38(42)45(53-44)55(48)49(50)56(46)47/h22-27,31-33H,4-21,28-30H2,1-3H3/b52-43-,52-47-,53-44-,53-45-
InChIKeyCILOANMABWBNFZ-LVECAIFXSA-N
XLogP14.31
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.52
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene (CID 134915878) is 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene is CCCCCCCCSc1ccc2c(c1)/C1=N/c3c4ccc(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5ccc(SCCCCCCCC)cc5/c3=N/C2=N1)=N4.
What is the InChIKey of 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is CILOANMABWBNFZ-LVECAIFXSA-N. The full InChI is InChI=1S/C48H60BClN6S3/c1-4-7-10-13-16-19-28-57-34-22-25-37-40(31-34)44-51-43(37)52-47-41-32-35(58-29-20-17-14-11-8-5-2)24-27-39(41)46-54-48-42-33-36(59-30-21-18-15-12-9-6-3)23-26-38(42)45(53-44)55(48)49(50)56(46)47/h22-27,31-33H,4-21,28-30H2,1-3H3/b52-43-,52-47-,53-44-,53-45-.
What are the key properties of 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene?
12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 863.52 g/mol, XLogP of 14.31, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6,17,26-tris(octylsulfanyl)-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1(30),2,4(9),5,7,10(31),14,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 134915878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).