CID 157271620

C170H113Cu4N11O9P2SSi-7 — CID 157271620

IUPAC—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2[c-]c3c(-c4ccccn4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)c(C)c1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Cu+2].[Cu].[Cu].[Cu].[c-]1ccccc1-c1cccc2cc3c([c-]c12)N(c1[c-]c2c([PH+](c4ccccc4)c4ccccc4)cccc2o1)c1ccccc1O3
InChIInChI=1S/C47H34N3O2SSi.C45H32N4O2P.C42H25NO2P.C36H20N3O3.4Cu/c1-46(2)36-20-12-13-21-37(36)47(3,54(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(51-45(34)52-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-53-41)38-26-49(4)28-48-38;1-30-25-31(2)47(28-30)41-29-50-45-38(41)27-43(51-45)48(32-15-7-4-8-16-32)42-26-37-39(46(42)3)24-23-36-35-21-13-14-22-40(35)49(44(36)37)52(33-17-9-5-10-18-33)34-19-11-6-12-20-34;1-4-14-29(15-5-1)33-21-12-16-30-26-40-37(27-34(30)33)43(36-22-10-11-23-39(36)44-40)42-28-35-38(45-42)24-13-25-41(35)46(31-17-6-2-7-18-31)32-19-8-3-9-20-32;1-38-30-13-3-4-14-31(30)39(35-19-26-28(21-41-36(26)42-35)29-12-6-7-16-37-29)33-18-25-22(17-32(33)38)9-8-11-23(25)27-20-40-34-15-5-2-10-24(27)34;;;;/h5-22,24,26-28H,1-4H3;4-25,29H,1-3H3;1-14,16-26H;2-17,21H,1H3;;;;/q-2;3*-3;;;;+2/p+2
InChIKeyBYOMSQNLBOGFTQ-UHFFFAOYSA-P
MW2830.13 g/mol
LogP39.98
Rot. Bonds20

About CID 157271620

CID 157271620 (PubChem CID 157271620) has the molecular formula C170H113Cu4N11O9P2SSi-7 and a molecular weight of 2830.13 g/mol.

Molecular Properties

Compound NameCID 157271620
PubChem CID157271620
Molecular FormulaC170H113Cu4N11O9P2SSi-7
Molecular Weight2830.13 g/mol
Exact Mass2825.49
IUPAC Name—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2[c-]c3c(-c4ccccn4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)c(C)c1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Cu+2].[Cu].[Cu].[Cu].[c-]1ccccc1-c1cccc2cc3c([c-]c12)N(c1[c-]c2c([PH+](c4ccccc4)c4ccccc4)cccc2o1)c1ccccc1O3
InChIInChI=1S/C47H34N3O2SSi.C45H32N4O2P.C42H25NO2P.C36H20N3O3.4Cu/c1-46(2)36-20-12-13-21-37(36)47(3,54(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(51-45(34)52-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-53-41)38-26-49(4)28-48-38;1-30-25-31(2)47(28-30)41-29-50-45-38(41)27-43(51-45)48(32-15-7-4-8-16-32)42-26-37-39(46(42)3)24-23-36-35-21-13-14-22-40(35)49(44(36)37)52(33-17-9-5-10-18-33)34-19-11-6-12-20-34;1-4-14-29(15-5-1)33-21-12-16-30-26-40-37(27-34(30)33)43(36-22-10-11-23-39(36)44-40)42-28-35-38(45-42)24-13-25-41(35)46(31-17-6-2-7-18-31)32-19-8-3-9-20-32;1-38-30-13-3-4-14-31(30)39(35-19-26-28(21-41-36(26)42-35)29-12-6-7-16-37-29)33-18-25-22(17-32(33)38)9-8-11-23(25)27-20-40-34-15-5-2-10-24(27)34;;;;/h5-22,24,26-28H,1-4H3;4-25,29H,1-3H3;1-14,16-26H;2-17,21H,1H3;;;;/q-2;3*-3;;;;+2/p+2
InChIKeyBYOMSQNLBOGFTQ-UHFFFAOYSA-P
XLogP39.98
TPSA177.74 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002830.13
LogP ≤ 539.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157271620?
The IUPAC name of CID 157271620 (CID 157271620) is not available.
What is the SMILES notation for CID 157271620?
The canonical SMILES for CID 157271620 is CN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2[c-]c3c(-c4ccccn4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)c(C)c1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Cu+2].[Cu].[Cu].[Cu].[c-]1ccccc1-c1cccc2cc3c([c-]c12)N(c1[c-]c2c([PH+](c4ccccc4)c4ccccc4)cccc2o1)c1ccccc1O3.
What is the InChIKey of CID 157271620?
The InChIKey is BYOMSQNLBOGFTQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H34N3O2SSi.C45H32N4O2P.C42H25NO2P.C36H20N3O3.4Cu/c1-46(2)36-20-12-13-21-37(36)47(3,54(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(51-45(34)52-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-53-41)38-26-49(4)28-48-38;1-30-25-31(2)47(28-30)41-29-50-45-38(41)27-43(51-45)48(32-15-7-4-8-16-32)42-26-37-39(46(42)3)24-23-36-35-21-13-14-22-40(35)49(44(36)37)52(33-17-9-5-10-18-33)34-19-11-6-12-20-34;1-4-14-29(15-5-1)33-21-12-16-30-26-40-37(27-34(30)33)43(36-22-10-11-23-39(36)44-40)42-28-35-38(45-42)24-13-25-41(35)46(31-17-6-2-7-18-31)32-19-8-3-9-20-32;1-38-30-13-3-4-14-31(30)39(35-19-26-28(21-41-36(26)42-35)29-12-6-7-16-37-29)33-18-25-22(17-32(33)38)9-8-11-23(25)27-20-40-34-15-5-2-10-24(27)34;;;;/h5-22,24,26-28H,1-4H3;4-25,29H,1-3H3;1-14,16-26H;2-17,21H,1H3;;;;/q-2;3*-3;;;;+2/p+2.
What are the key properties of CID 157271620?
CID 157271620 has a molecular weight of 2830.13 g/mol, XLogP of 39.98, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157271620 is sourced from PubChem (CID 157271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).