CID 58133342

C106H95N18O11RuS2 — CID 58133342

IUPAC—
SMILESNCCCCC1NC(=O)C(NC(=O)CCNC(=O)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(CC2=CCc3ccccc32)NC(=O)C(CC(=O)O)NC(=O)[CH]NC1=O.[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C58H63N14O11S2.2C24H16N2.Ru/c59-21-4-3-12-38-54(79)64-28-45(74)65-39(27-46(75)76)55(80)68-40(26-34-19-14-31-8-1-2-9-35(31)34)58(83)72-25-7-13-43(72)57(82)69-41(51(60)77)29-84-85-30-42(56(81)67-38)66-44(73)20-24-63-53(78)33-17-15-32(16-18-33)52-70-49-36-10-5-22-61-47(36)48-37(50(49)71-52)11-6-23-62-48;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h1-2,5-6,8-11,15-19,22-23,28,38-43H,3-4,7,12-14,20-21,24-27,29-30,59H2,(H2,60,77)(H,63,78)(H,64,79)(H,65,74)(H,66,73)(H,67,81)(H,68,80)(H,69,82)(H,70,71)(H,75,76);2*1-16H;
InChIKeyCSWOTJYYJDCQRI-UHFFFAOYSA-N
MW1962.24 g/mol
LogP13.88
Rot. Bonds19

About CID 58133342

CID 58133342 (PubChem CID 58133342) has the molecular formula C106H95N18O11RuS2 and a molecular weight of 1962.24 g/mol.

Molecular Properties

Compound NameCID 58133342
PubChem CID58133342
Molecular FormulaC106H95N18O11RuS2
Molecular Weight1962.24 g/mol
Exact Mass1961.59
IUPAC Name—
SMILESNCCCCC1NC(=O)C(NC(=O)CCNC(=O)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(CC2=CCc3ccccc32)NC(=O)C(CC(=O)O)NC(=O)[CH]NC1=O.[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C58H63N14O11S2.2C24H16N2.Ru/c59-21-4-3-12-38-54(79)64-28-45(74)65-39(27-46(75)76)55(80)68-40(26-34-19-14-31-8-1-2-9-35(31)34)58(83)72-25-7-13-43(72)57(82)69-41(51(60)77)29-84-85-30-42(56(81)67-38)66-44(73)20-24-63-53(78)33-17-15-32(16-18-33)52-70-49-36-10-5-22-61-47(36)48-37(50(49)71-52)11-6-23-62-48;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h1-2,5-6,8-11,15-19,22-23,28,38-43H,3-4,7,12-14,20-21,24-27,29-30,59H2,(H2,60,77)(H,63,78)(H,64,79)(H,65,74)(H,66,73)(H,67,81)(H,68,80)(H,69,82)(H,70,71)(H,75,76);2*1-16H;
InChIKeyCSWOTJYYJDCQRI-UHFFFAOYSA-N
XLogP13.88
TPSA436.44 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.24
LogP ≤ 513.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58133342?
The IUPAC name of CID 58133342 (CID 58133342) is not available.
What is the SMILES notation for CID 58133342?
The canonical SMILES for CID 58133342 is NCCCCC1NC(=O)C(NC(=O)CCNC(=O)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(CC2=CCc3ccccc32)NC(=O)C(CC(=O)O)NC(=O)[CH]NC1=O.[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of CID 58133342?
The InChIKey is CSWOTJYYJDCQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N14O11S2.2C24H16N2.Ru/c59-21-4-3-12-38-54(79)64-28-45(74)65-39(27-46(75)76)55(80)68-40(26-34-19-14-31-8-1-2-9-35(31)34)58(83)72-25-7-13-43(72)57(82)69-41(51(60)77)29-84-85-30-42(56(81)67-38)66-44(73)20-24-63-53(78)33-17-15-32(16-18-33)52-70-49-36-10-5-22-61-47(36)48-37(50(49)71-52)11-6-23-62-48;2*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h1-2,5-6,8-11,15-19,22-23,28,38-43H,3-4,7,12-14,20-21,24-27,29-30,59H2,(H2,60,77)(H,63,78)(H,64,79)(H,65,74)(H,66,73)(H,67,81)(H,68,80)(H,69,82)(H,70,71)(H,75,76);2*1-16H;.
What are the key properties of CID 58133342?
CID 58133342 has a molecular weight of 1962.24 g/mol, XLogP of 13.88, 19 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58133342 is sourced from PubChem (CID 58133342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).