11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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

C56H38Br4N2O4S4 — CID 134850974

IUPAC11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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
SMILESCCCCN1C(=O)c2c(Sc3ccccc3)c(Br)c3c4c(Br)c(Sc5ccccc5)c5c6c(c(Sc7ccccc7)c(Br)c(c7c(Br)c(Sc8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O
InChIInChI=1S/C56H38Br4N2O4S4/c1-3-5-27-61-53(63)41-35-33-37(45(57)49(41)67-29-19-11-7-12-20-29)39-34-36-43(51(47(39)59)69-31-23-15-9-16-24-31)55(65)62(28-6-4-2)56(66)44(36)52(70-32-25-17-10-18-26-32)48(60)40(34)38(33)46(58)50(42(35)54(61)64)68-30-21-13-8-14-22-30/h7-26H,3-6,27-28H2,1-2H3
InChIKeyPNADRABCXLTONR-UHFFFAOYSA-N
MW1250.81 g/mol
LogP18.18
Rot. Bonds14

About 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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

11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 134850974) has the molecular formula C56H38Br4N2O4S4 and a molecular weight of 1250.81 g/mol. Its IUPAC name is 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 Name11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 CID134850974
Molecular FormulaC56H38Br4N2O4S4
Molecular Weight1250.81 g/mol
Exact Mass1245.84
IUPAC Name11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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
SMILESCCCCN1C(=O)c2c(Sc3ccccc3)c(Br)c3c4c(Br)c(Sc5ccccc5)c5c6c(c(Sc7ccccc7)c(Br)c(c7c(Br)c(Sc8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O
InChIInChI=1S/C56H38Br4N2O4S4/c1-3-5-27-61-53(63)41-35-33-37(45(57)49(41)67-29-19-11-7-12-20-29)39-34-36-43(51(47(39)59)69-31-23-15-9-16-24-31)55(65)62(28-6-4-2)56(66)44(36)52(70-32-25-17-10-18-26-32)48(60)40(34)38(33)46(58)50(42(35)54(61)64)68-30-21-13-8-14-22-30/h7-26H,3-6,27-28H2,1-2H3
InChIKeyPNADRABCXLTONR-UHFFFAOYSA-N
XLogP18.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.81
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 134850974) is 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 CCCCN1C(=O)c2c(Sc3ccccc3)c(Br)c3c4c(Br)c(Sc5ccccc5)c5c6c(c(Sc7ccccc7)c(Br)c(c7c(Br)c(Sc8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCC)C5=O.
What is the InChIKey of 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 PNADRABCXLTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38Br4N2O4S4/c1-3-5-27-61-53(63)41-35-33-37(45(57)49(41)67-29-19-11-7-12-20-29)39-34-36-43(51(47(39)59)69-31-23-15-9-16-24-31)55(65)62(28-6-4-2)56(66)44(36)52(70-32-25-17-10-18-26-32)48(60)40(34)38(33)46(58)50(42(35)54(61)64)68-30-21-13-8-14-22-30/h7-26H,3-6,27-28H2,1-2H3.
What are the key properties of 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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?
11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 1250.81 g/mol, XLogP of 18.18, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-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 134850974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).