7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C58H36Br2N2O4 — CID 87381058

IUPAC7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C(=O)N1CCCc1c2ccccc2cc2ccccc12)c64)C(=O)N(CCCc1c2ccccc2cc2ccccc12)C5=O
InChIInChI=1S/C58H36Br2N2O4/c59-47-29-45-49-43(55(63)61(57(45)65)25-9-19-39-35-15-5-1-11-31(35)27-32-12-2-6-16-36(32)39)23-21-41-52-48(60)30-46-50-44(24-22-42(54(50)52)51(47)53(41)49)56(64)62(58(46)66)26-10-20-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40/h1-8,11-18,21-24,27-30H,9-10,19-20,25-26H2
InChIKeyIFTUCMKCCIQAPP-UHFFFAOYSA-N
MW984.74 g/mol
LogP14.33
Rot. Bonds8

About 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 87381058) has the molecular formula C58H36Br2N2O4 and a molecular weight of 984.74 g/mol. Its IUPAC name is 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID87381058
Molecular FormulaC58H36Br2N2O4
Molecular Weight984.74 g/mol
Exact Mass982.10
IUPAC Name7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C(=O)N1CCCc1c2ccccc2cc2ccccc12)c64)C(=O)N(CCCc1c2ccccc2cc2ccccc12)C5=O
InChIInChI=1S/C58H36Br2N2O4/c59-47-29-45-49-43(55(63)61(57(45)65)25-9-19-39-35-15-5-1-11-31(35)27-32-12-2-6-16-36(32)39)23-21-41-52-48(60)30-46-50-44(24-22-42(54(50)52)51(47)53(41)49)56(64)62(58(46)66)26-10-20-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40/h1-8,11-18,21-24,27-30H,9-10,19-20,25-26H2
InChIKeyIFTUCMKCCIQAPP-UHFFFAOYSA-N
XLogP14.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.74
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
11,22-dibromo-7,18-bis(methylaminomethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 147467663
22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 87492121
11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 58183746
2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione
CID 11249404
16-(4-hydroxybutyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 121309578
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
15-[3-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10555414
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
11,22-dibromo-7,18-bis(4-hexylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118879624
11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 123781168
7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118055377

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 87381058) is 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C(=O)N1CCCc1c2ccccc2cc2ccccc12)c64)C(=O)N(CCCc1c2ccccc2cc2ccccc12)C5=O.
What is the InChIKey of 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is IFTUCMKCCIQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36Br2N2O4/c59-47-29-45-49-43(55(63)61(57(45)65)25-9-19-39-35-15-5-1-11-31(35)27-32-12-2-6-16-36(32)39)23-21-41-52-48(60)30-46-50-44(24-22-42(54(50)52)51(47)53(41)49)56(64)62(58(46)66)26-10-20-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40/h1-8,11-18,21-24,27-30H,9-10,19-20,25-26H2.
What are the key properties of 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 984.74 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 87381058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).