7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C62H62N2O4S2 — CID 71514415

IUPAC7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccc2ccc3cccc7ccc1c2c37)c64)C(=O)N(C(CCCCCCCCCCS)CCCCCCCCCCS)C5=O
InChIInChI=1S/C62H62N2O4S2/c65-59-49-32-28-45-47-30-34-51-58-52(62(68)64(61(51)67)43(20-13-9-5-1-3-7-11-15-36-69)21-14-10-6-2-4-8-12-16-37-70)35-31-48(56(47)58)46-29-33-50(57(49)55(45)46)60(66)63(59)38-42-25-24-41-23-22-39-18-17-19-40-26-27-44(42)54(41)53(39)40/h17-19,22-35,43,69-70H,1-16,20-21,36-38H2
InChIKeyNBSGVFGSHSJPII-UHFFFAOYSA-N
MW963.32 g/mol
LogP16.28
Rot. Bonds23

About 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 71514415) has the molecular formula C62H62N2O4S2 and a molecular weight of 963.32 g/mol. Its IUPAC name is 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID71514415
Molecular FormulaC62H62N2O4S2
Molecular Weight963.32 g/mol
Exact Mass962.42
IUPAC Name7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccc2ccc3cccc7ccc1c2c37)c64)C(=O)N(C(CCCCCCCCCCS)CCCCCCCCCCS)C5=O
InChIInChI=1S/C62H62N2O4S2/c65-59-49-32-28-45-47-30-34-51-58-52(62(68)64(61(51)67)43(20-13-9-5-1-3-7-11-15-36-69)21-14-10-6-2-4-8-12-16-37-70)35-31-48(56(47)58)46-29-33-50(57(49)55(45)46)60(66)63(59)38-42-25-24-41-23-22-39-18-17-19-40-26-27-44(42)54(41)53(39)40/h17-19,22-35,43,69-70H,1-16,20-21,36-38H2
InChIKeyNBSGVFGSHSJPII-UHFFFAOYSA-N
XLogP16.28
TPSA74.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.32
LogP ≤ 516.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 71514415) is 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccc2ccc3cccc7ccc1c2c37)c64)C(=O)N(C(CCCCCCCCCCS)CCCCCCCCCCS)C5=O.
What is the InChIKey of 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is NBSGVFGSHSJPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2O4S2/c65-59-49-32-28-45-47-30-34-51-58-52(62(68)64(61(51)67)43(20-13-9-5-1-3-7-11-15-36-69)21-14-10-6-2-4-8-12-16-37-70)35-31-48(56(47)58)46-29-33-50(57(49)55(45)46)60(66)63(59)38-42-25-24-41-23-22-39-18-17-19-40-26-27-44(42)54(41)53(39)40/h17-19,22-35,43,69-70H,1-16,20-21,36-38H2.
What are the key properties of 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 963.32 g/mol, XLogP of 16.28, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,21-bis(sulfanyl)henicosan-11-yl]-18-(pyren-1-ylmethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 71514415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).