CID 158071556

C135H96N17O4P2Rh3S2+3 — CID 158071556

IUPAC—
SMILESCN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[PH+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4nc23)c1.[Rh+2].[Rh+2].[Rh].[c-]1c(-n2c3ccccc3c3ccc(-c4cccc5ocnc45)nc32)sc2ccc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3c12
InChIInChI=1S/C46H34N5O2S.C45H34N8OP.C44H26N4OPS.3Rh/c1-45(2)34-20-12-13-21-35(34)46(3,51(28-15-7-5-8-16-28)29-17-9-6-10-18-29)40-32-24-39(52-44(32)53-42(40)45)50-37-22-14-11-19-30(37)31-23-38-41(48-43(31)50)33(26-54-38)36-25-49(4)27-47-36;1-49-27-32(41-44(49)50(2)28-46-41)29-22-24-37-39(26-29)52(38-21-13-12-20-36(38)51(37)3)45-48-42-40(54-45)25-23-34-43(42)53(35-19-11-10-18-33(35)47-34)55(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-3-12-28(13-4-1)50(29-14-5-2-6-15-29)48-38-20-10-8-16-30(38)32-23-25-40-35(43(32)48)26-41(51-40)47-37-19-9-7-17-31(37)33-22-24-36(46-44(33)47)34-18-11-21-39-42(34)45-27-49-39;;;/h5-23,25-27H,1-4H3;4-25,27-28,47H,1-3H3;1-25,27H;;;/q3*-1;;2*+2/p+2
InChIKeyYRSBPOHHQCNYIH-UHFFFAOYSA-P
MW2455.17 g/mol
LogP31.50
Rot. Bonds15

About CID 158071556

CID 158071556 (PubChem CID 158071556) has the molecular formula C135H96N17O4P2Rh3S2+3 and a molecular weight of 2455.17 g/mol.

Molecular Properties

Compound NameCID 158071556
PubChem CID158071556
Molecular FormulaC135H96N17O4P2Rh3S2+3
Molecular Weight2455.17 g/mol
Exact Mass2453.39
IUPAC Name—
SMILESCN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[PH+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4nc23)c1.[Rh+2].[Rh+2].[Rh].[c-]1c(-n2c3ccccc3c3ccc(-c4cccc5ocnc45)nc32)sc2ccc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3c12
InChIInChI=1S/C46H34N5O2S.C45H34N8OP.C44H26N4OPS.3Rh/c1-45(2)34-20-12-13-21-35(34)46(3,51(28-15-7-5-8-16-28)29-17-9-6-10-18-29)40-32-24-39(52-44(32)53-42(40)45)50-37-22-14-11-19-30(37)31-23-38-41(48-43(31)50)33(26-54-38)36-25-49(4)27-47-36;1-49-27-32(41-44(49)50(2)28-46-41)29-22-24-37-39(26-29)52(38-21-13-12-20-36(38)51(37)3)45-48-42-40(54-45)25-23-34-43(42)53(35-19-11-10-18-33(35)47-34)55(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-3-12-28(13-4-1)50(29-14-5-2-6-15-29)48-38-20-10-8-16-30(38)32-23-25-40-35(43(32)48)26-41(51-40)47-37-19-9-7-17-31(37)33-22-24-36(46-44(33)47)34-18-11-21-39-42(34)45-27-49-39;;;/h5-23,25-27H,1-4H3;4-25,27-28,47H,1-3H3;1-25,27H;;;/q3*-1;;2*+2/p+2
InChIKeyYRSBPOHHQCNYIH-UHFFFAOYSA-P
XLogP31.50
TPSA184.63 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.17
LogP ≤ 531.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158071556?
The IUPAC name of CID 158071556 (CID 158071556) is not available.
What is the SMILES notation for CID 158071556?
The canonical SMILES for CID 158071556 is CN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[PH+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4nc23)c1.[Rh+2].[Rh+2].[Rh].[c-]1c(-n2c3ccccc3c3ccc(-c4cccc5ocnc45)nc32)sc2ccc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3c12.
What is the InChIKey of CID 158071556?
The InChIKey is YRSBPOHHQCNYIH-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H34N5O2S.C45H34N8OP.C44H26N4OPS.3Rh/c1-45(2)34-20-12-13-21-35(34)46(3,51(28-15-7-5-8-16-28)29-17-9-6-10-18-29)40-32-24-39(52-44(32)53-42(40)45)50-37-22-14-11-19-30(37)31-23-38-41(48-43(31)50)33(26-54-38)36-25-49(4)27-47-36;1-49-27-32(41-44(49)50(2)28-46-41)29-22-24-37-39(26-29)52(38-21-13-12-20-36(38)51(37)3)45-48-42-40(54-45)25-23-34-43(42)53(35-19-11-10-18-33(35)47-34)55(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-3-12-28(13-4-1)50(29-14-5-2-6-15-29)48-38-20-10-8-16-30(38)32-23-25-40-35(43(32)48)26-41(51-40)47-37-19-9-7-17-31(37)33-22-24-36(46-44(33)47)34-18-11-21-39-42(34)45-27-49-39;;;/h5-23,25-27H,1-4H3;4-25,27-28,47H,1-3H3;1-25,27H;;;/q3*-1;;2*+2/p+2.
What are the key properties of CID 158071556?
CID 158071556 has a molecular weight of 2455.17 g/mol, XLogP of 31.50, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158071556 is sourced from PubChem (CID 158071556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).