12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene

C72H108BClN6S6 — CID 15386772

IUPAC12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene
SMILESCCCCCCCCSc1cc2c(cc1SCCCCCCCC)/C1=N/c3c4cc(SCCCCCCCC)c(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5cc(SCCCCCCCC)c(SCCCCCCCC)cc5/c3=N/C2=N1)=N4
InChIInChI=1S/C72H108BClN6S6/c1-7-13-19-25-31-37-43-81-61-49-55-56(50-62(61)82-44-38-32-26-20-14-8-2)68-75-67(55)76-69-57-51-63(83-45-39-33-27-21-15-9-3)65(85-47-41-35-29-23-17-11-5)53-59(57)71-78-72-60-54-66(86-48-42-36-30-24-18-12-6)64(84-46-40-34-28-22-16-10-4)52-58(60)70(77-68)80(72)73(74)79(69)71/h49-54H,7-48H2,1-6H3/b76-67-,76-69-,77-68-,77-70-
InChIKeyDBGSTMBZFSLHJK-NPFQEMDISA-N
MW1296.36 g/mol
LogP24.67
Rot. Bonds48

About 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene

12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene (PubChem CID 15386772) has the molecular formula C72H108BClN6S6 and a molecular weight of 1296.36 g/mol. Its IUPAC name is 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene
PubChem CID15386772
Molecular FormulaC72H108BClN6S6
Molecular Weight1296.36 g/mol
Exact Mass1294.67
IUPAC Name12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene
SMILESCCCCCCCCSc1cc2c(cc1SCCCCCCCC)/C1=N/c3c4cc(SCCCCCCCC)c(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5cc(SCCCCCCCC)c(SCCCCCCCC)cc5/c3=N/C2=N1)=N4
InChIInChI=1S/C72H108BClN6S6/c1-7-13-19-25-31-37-43-81-61-49-55-56(50-62(61)82-44-38-32-26-20-14-8-2)68-75-67(55)76-69-57-51-63(83-45-39-33-27-21-15-9-3)65(85-47-41-35-29-23-17-11-5)53-59(57)71-78-72-60-54-66(86-48-42-36-30-24-18-12-6)64(84-46-40-34-28-22-16-10-4)52-58(60)70(77-68)80(72)73(74)79(69)71/h49-54H,7-48H2,1-6H3/b76-67-,76-69-,77-68-,77-70-
InChIKeyDBGSTMBZFSLHJK-NPFQEMDISA-N
XLogP24.67
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.36
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene?
The IUPAC name of 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene (CID 15386772) is 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene.
What is the SMILES notation for 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene?
The canonical SMILES for 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene is CCCCCCCCSc1cc2c(cc1SCCCCCCCC)/C1=N/c3c4cc(SCCCCCCCC)c(SCCCCCCCC)cc4c4n3B(Cl)n3c(c5cc(SCCCCCCCC)c(SCCCCCCCC)cc5/c3=N/C2=N1)=N4.
What is the InChIKey of 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene?
The InChIKey is DBGSTMBZFSLHJK-NPFQEMDISA-N. The full InChI is InChI=1S/C72H108BClN6S6/c1-7-13-19-25-31-37-43-81-61-49-55-56(50-62(61)82-44-38-32-26-20-14-8-2)68-75-67(55)76-69-57-51-63(83-45-39-33-27-21-15-9-3)65(85-47-41-35-29-23-17-11-5)53-59(57)71-78-72-60-54-66(86-48-42-36-30-24-18-12-6)64(84-46-40-34-28-22-16-10-4)52-58(60)70(77-68)80(72)73(74)79(69)71/h49-54H,7-48H2,1-6H3/b76-67-,76-69-,77-68-,77-70-.
What are the key properties of 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene?
12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 1296.36 g/mol, XLogP of 24.67, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6,7,17,18,26,27-hexakis(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-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 15386772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).