3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene

C46H42N2S4 — CID 58339805

IUPAC3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
SMILESCCCCCCc1ccc(-n2c3c4ccccc4sc3c3sc4c(sc5c6sc7ccccc7c6n(-c6ccc(CCCCCC)cc6)c54)c32)cc1
InChIInChI=1S/C46H42N2S4/c1-3-5-7-9-15-29-21-25-31(26-22-29)47-37-33-17-11-13-19-35(33)49-41(37)43-39(47)45-46(51-43)40-44(52-45)42-38(34-18-12-14-20-36(34)50-42)48(40)32-27-23-30(24-28-32)16-10-8-6-4-2/h11-14,17-28H,3-10,15-16H2,1-2H3
InChIKeyVKJWPWBMXFOWDO-UHFFFAOYSA-N
MW751.12 g/mol
LogP15.83
Rot. Bonds12

About 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene

3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene (PubChem CID 58339805) has the molecular formula C46H42N2S4 and a molecular weight of 751.12 g/mol. Its IUPAC name is 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene.

Molecular Properties

Compound Name3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
PubChem CID58339805
Molecular FormulaC46H42N2S4
Molecular Weight751.12 g/mol
Exact Mass750.22
IUPAC Name3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
SMILESCCCCCCc1ccc(-n2c3c4ccccc4sc3c3sc4c(sc5c6sc7ccccc7c6n(-c6ccc(CCCCCC)cc6)c54)c32)cc1
InChIInChI=1S/C46H42N2S4/c1-3-5-7-9-15-29-21-25-31(26-22-29)47-37-33-17-11-13-19-35(33)49-41(37)43-39(47)45-46(51-43)40-44(52-45)42-38(34-18-12-14-20-36(34)50-42)48(40)32-27-23-30(24-28-32)16-10-8-6-4-2/h11-14,17-28H,3-10,15-16H2,1-2H3
InChIKeyVKJWPWBMXFOWDO-UHFFFAOYSA-N
XLogP15.83
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.12
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene?
The IUPAC name of 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene (CID 58339805) is 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene.
What is the SMILES notation for 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene?
The canonical SMILES for 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene is CCCCCCc1ccc(-n2c3c4ccccc4sc3c3sc4c(sc5c6sc7ccccc7c6n(-c6ccc(CCCCCC)cc6)c54)c32)cc1.
What is the InChIKey of 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene?
The InChIKey is VKJWPWBMXFOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2S4/c1-3-5-7-9-15-29-21-25-31(26-22-29)47-37-33-17-11-13-19-35(33)49-41(37)43-39(47)45-46(51-43)40-44(52-45)42-38(34-18-12-14-20-36(34)50-42)48(40)32-27-23-30(24-28-32)16-10-8-6-4-2/h11-14,17-28H,3-10,15-16H2,1-2H3.
What are the key properties of 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene?
3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene has a molecular weight of 751.12 g/mol, XLogP of 15.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 58339805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).