CID 158708509

C111H81BBr2N3O5 — CID 158708509

IUPAC—
SMILESBrc1cccc(Br)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4cccc(-c5ccc6c(c5)c5cc(-c7c(C)cc(C)cc7C)ccc5n6-c5ccc6oc7ccccc7c6c5)c4)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(O[B]O)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1
InChIInChI=1S/C72H52N2O2.C33H25BNO3.C6H4Br2/c1-41-30-43(3)71(44(4)31-41)51-20-26-65-59(37-51)57-35-49(18-24-63(57)73(65)53-22-28-69-61(39-53)55-14-7-9-16-67(55)75-69)47-12-11-13-48(34-47)50-19-25-64-58(36-50)60-38-52(72-45(5)32-42(2)33-46(72)6)21-27-66(60)74(64)54-23-29-70-62(40-54)56-15-8-10-17-68(56)76-70;1-19-14-20(2)33(21(3)15-19)22-8-11-29-26(16-22)27-18-24(38-34-36)10-12-30(27)35(29)23-9-13-32-28(17-23)25-6-4-5-7-31(25)37-32;7-5-2-1-3-6(8)4-5/h7-40H,1-6H3;4-18,36H,1-3H3;1-4H
InChIKeyVYKZRYPHEISZMB-UHFFFAOYSA-N
MW1707.50 g/mol
LogP31.59
Rot. Bonds10

About CID 158708509

CID 158708509 (PubChem CID 158708509) has the molecular formula C111H81BBr2N3O5 and a molecular weight of 1707.50 g/mol.

Molecular Properties

Compound NameCID 158708509
PubChem CID158708509
Molecular FormulaC111H81BBr2N3O5
Molecular Weight1707.50 g/mol
Exact Mass1704.46
IUPAC Name—
SMILESBrc1cccc(Br)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4cccc(-c5ccc6c(c5)c5cc(-c7c(C)cc(C)cc7C)ccc5n6-c5ccc6oc7ccccc7c6c5)c4)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(O[B]O)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1
InChIInChI=1S/C72H52N2O2.C33H25BNO3.C6H4Br2/c1-41-30-43(3)71(44(4)31-41)51-20-26-65-59(37-51)57-35-49(18-24-63(57)73(65)53-22-28-69-61(39-53)55-14-7-9-16-67(55)75-69)47-12-11-13-48(34-47)50-19-25-64-58(36-50)60-38-52(72-45(5)32-42(2)33-46(72)6)21-27-66(60)74(64)54-23-29-70-62(40-54)56-15-8-10-17-68(56)76-70;1-19-14-20(2)33(21(3)15-19)22-8-11-29-26(16-22)27-18-24(38-34-36)10-12-30(27)35(29)23-9-13-32-28(17-23)25-6-4-5-7-31(25)37-32;7-5-2-1-3-6(8)4-5/h7-40H,1-6H3;4-18,36H,1-3H3;1-4H
InChIKeyVYKZRYPHEISZMB-UHFFFAOYSA-N
XLogP31.59
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001707.50
LogP ≤ 531.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158708509?
The IUPAC name of CID 158708509 (CID 158708509) is not available.
What is the SMILES notation for CID 158708509?
The canonical SMILES for CID 158708509 is Brc1cccc(Br)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4cccc(-c5ccc6c(c5)c5cc(-c7c(C)cc(C)cc7C)ccc5n6-c5ccc6oc7ccccc7c6c5)c4)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)c2cc(O[B]O)ccc2n3-c2ccc3oc4ccccc4c3c2)c(C)c1.
What is the InChIKey of CID 158708509?
The InChIKey is VYKZRYPHEISZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2O2.C33H25BNO3.C6H4Br2/c1-41-30-43(3)71(44(4)31-41)51-20-26-65-59(37-51)57-35-49(18-24-63(57)73(65)53-22-28-69-61(39-53)55-14-7-9-16-67(55)75-69)47-12-11-13-48(34-47)50-19-25-64-58(36-50)60-38-52(72-45(5)32-42(2)33-46(72)6)21-27-66(60)74(64)54-23-29-70-62(40-54)56-15-8-10-17-68(56)76-70;1-19-14-20(2)33(21(3)15-19)22-8-11-29-26(16-22)27-18-24(38-34-36)10-12-30(27)35(29)23-9-13-32-28(17-23)25-6-4-5-7-31(25)37-32;7-5-2-1-3-6(8)4-5/h7-40H,1-6H3;4-18,36H,1-3H3;1-4H.
What are the key properties of CID 158708509?
CID 158708509 has a molecular weight of 1707.50 g/mol, XLogP of 31.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158708509 is sourced from PubChem (CID 158708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).