13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

C46H44N2S2 — CID 58339900

IUPAC13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C46H44N2S2/c1-3-5-7-9-15-31-21-25-33(26-22-31)47-39-29-38-40(30-37(39)45-43(47)35-17-11-13-19-41(35)49-45)48(44-36-18-12-14-20-42(36)50-46(38)44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyRDLBRQPFOVQZLY-UHFFFAOYSA-N
MW689.01 g/mol
LogP14.56
Rot. Bonds12

About 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (PubChem CID 58339900) has the molecular formula C46H44N2S2 and a molecular weight of 689.01 g/mol. Its IUPAC name is 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.

Molecular Properties

Compound Name13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
PubChem CID58339900
Molecular FormulaC46H44N2S2
Molecular Weight689.01 g/mol
Exact Mass688.29
IUPAC Name13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C46H44N2S2/c1-3-5-7-9-15-31-21-25-33(26-22-31)47-39-29-38-40(30-37(39)45-43(47)35-17-11-13-19-41(35)49-45)48(44-36-18-12-14-20-42(36)50-46(38)44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyRDLBRQPFOVQZLY-UHFFFAOYSA-N
XLogP14.56
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.01
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The IUPAC name of 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (CID 58339900) is 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.
What is the SMILES notation for 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The canonical SMILES for 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is CCCCCCc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1.
What is the InChIKey of 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The InChIKey is RDLBRQPFOVQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2S2/c1-3-5-7-9-15-31-21-25-33(26-22-31)47-39-29-38-40(30-37(39)45-43(47)35-17-11-13-19-41(35)49-45)48(44-36-18-12-14-20-42(36)50-46(38)44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3.
What are the key properties of 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene has a molecular weight of 689.01 g/mol, XLogP of 14.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-bis(4-hexylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is sourced from PubChem (CID 58339900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).