CID 159172236

C187H115BBr6N13O4S — CID 159172236

IUPAC—
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2oc3ccc(-n4c5ccc(Br)cc5c5cc(Br)ccc54)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.[B]=NS.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)nc1.c1ccc(-c2ccccn2)cc1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C80H50N6O.C36H18Br4N2O.C36H22N2O.C12H6Br2O.C12H9N.C11H9N.BHNS/c1-5-21-61(71-25-9-13-41-81-71)57(17-1)51-29-35-75-65(45-51)66-46-52(58-18-2-6-22-62(58)72-26-10-14-42-82-72)30-36-76(66)85(75)55-33-39-79-69(49-55)70-50-56(34-40-80(70)87-79)86-77-37-31-53(59-19-3-7-23-63(59)73-27-11-15-43-83-73)47-67(77)68-48-54(32-38-78(68)86)60-20-4-8-24-64(60)74-28-12-16-44-84-74;37-19-1-7-31-25(13-19)26-14-20(38)2-8-32(26)41(31)23-5-11-35-29(17-23)30-18-24(6-12-36(30)43-35)42-33-9-3-21(39)15-27(33)28-16-22(40)4-10-34(28)42;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3/h1-50H;1-18H;1-22H;1-6H;1-8,13H;1-9H;3H
InChIKeyWYAKLGWKLHRXDE-UHFFFAOYSA-N
MW3130.37 g/mol
LogP54.67
Rot. Bonds15

About CID 159172236

CID 159172236 (PubChem CID 159172236) has the molecular formula C187H115BBr6N13O4S and a molecular weight of 3130.37 g/mol.

Molecular Properties

Compound NameCID 159172236
PubChem CID159172236
Molecular FormulaC187H115BBr6N13O4S
Molecular Weight3130.37 g/mol
Exact Mass3122.41
IUPAC Name—
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2oc3ccc(-n4c5ccc(Br)cc5c5cc(Br)ccc54)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.[B]=NS.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)nc1.c1ccc(-c2ccccn2)cc1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C80H50N6O.C36H18Br4N2O.C36H22N2O.C12H6Br2O.C12H9N.C11H9N.BHNS/c1-5-21-61(71-25-9-13-41-81-71)57(17-1)51-29-35-75-65(45-51)66-46-52(58-18-2-6-22-62(58)72-26-10-14-42-82-72)30-36-76(66)85(75)55-33-39-79-69(49-55)70-50-56(34-40-80(70)87-79)86-77-37-31-53(59-19-3-7-23-63(59)73-27-11-15-43-83-73)47-67(77)68-48-54(32-38-78(68)86)60-20-4-8-24-64(60)74-28-12-16-44-84-74;37-19-1-7-31-25(13-19)26-14-20(38)2-8-32(26)41(31)23-5-11-35-29(17-23)30-18-24(6-12-36(30)43-35)42-33-9-3-21(39)15-27(33)28-16-22(40)4-10-34(28)42;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3/h1-50H;1-18H;1-22H;1-6H;1-8,13H;1-9H;3H
InChIKeyWYAKLGWKLHRXDE-UHFFFAOYSA-N
XLogP54.67
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003130.37
LogP ≤ 554.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159172236?
The IUPAC name of CID 159172236 (CID 159172236) is not available.
What is the SMILES notation for CID 159172236?
The canonical SMILES for CID 159172236 is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2oc3ccc(-n4c5ccc(Br)cc5c5cc(Br)ccc54)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.[B]=NS.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)nc1.c1ccc(-c2ccccn2)cc1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of CID 159172236?
The InChIKey is WYAKLGWKLHRXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H50N6O.C36H18Br4N2O.C36H22N2O.C12H6Br2O.C12H9N.C11H9N.BHNS/c1-5-21-61(71-25-9-13-41-81-71)57(17-1)51-29-35-75-65(45-51)66-46-52(58-18-2-6-22-62(58)72-26-10-14-42-82-72)30-36-76(66)85(75)55-33-39-79-69(49-55)70-50-56(34-40-80(70)87-79)86-77-37-31-53(59-19-3-7-23-63(59)73-27-11-15-43-83-73)47-67(77)68-48-54(32-38-78(68)86)60-20-4-8-24-64(60)74-28-12-16-44-84-74;37-19-1-7-31-25(13-19)26-14-20(38)2-8-32(26)41(31)23-5-11-35-29(17-23)30-18-24(6-12-36(30)43-35)42-33-9-3-21(39)15-27(33)28-16-22(40)4-10-34(28)42;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3/h1-50H;1-18H;1-22H;1-6H;1-8,13H;1-9H;3H.
What are the key properties of CID 159172236?
CID 159172236 has a molecular weight of 3130.37 g/mol, XLogP of 54.67, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159172236 is sourced from PubChem (CID 159172236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).