CID 58133357

C90H106N21O9Ru — CID 58133357

IUPAC—
SMILES[H]/N=C(\N)CCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)[CH]NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)C(C)C)C(N)=O.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C70H90N17O9.2C10H8N2.Ru/c1-43(2)58(87-67(93)51(27-13-15-35-71)80-56(88)30-10-5-17-37-78-65(91)47-33-31-46(32-34-47)64-85-61-48-24-18-38-76-59(48)60-49(62(61)86-64)25-19-39-77-60)70(96)79-42-57(89)81-53(40-44-20-6-3-7-21-44)68(94)84-54(41-45-22-8-4-9-23-45)69(95)83-52(28-14-16-36-72)66(92)82-50(63(75)90)26-11-12-29-55(73)74;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9,18-25,31-34,38-39,42-43,50-54,58H,5,10-17,26-30,35-37,40-41,71-72H2,1-2H3,(H3,73,74)(H2,75,90)(H,78,91)(H,79,96)(H,80,88)(H,81,89)(H,82,92)(H,83,95)(H,84,94)(H,85,86)(H,87,93);2*1-8H;
InChIKeyYDNNHKJSWLIUHM-UHFFFAOYSA-N
MW1727.05 g/mol
LogP8.47
Rot. Bonds42

About CID 58133357

CID 58133357 (PubChem CID 58133357) has the molecular formula C90H106N21O9Ru and a molecular weight of 1727.05 g/mol.

Molecular Properties

Compound NameCID 58133357
PubChem CID58133357
Molecular FormulaC90H106N21O9Ru
Molecular Weight1727.05 g/mol
Exact Mass1726.75
IUPAC Name—
SMILES[H]/N=C(\N)CCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)[CH]NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)C(C)C)C(N)=O.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C70H90N17O9.2C10H8N2.Ru/c1-43(2)58(87-67(93)51(27-13-15-35-71)80-56(88)30-10-5-17-37-78-65(91)47-33-31-46(32-34-47)64-85-61-48-24-18-38-76-59(48)60-49(62(61)86-64)25-19-39-77-60)70(96)79-42-57(89)81-53(40-44-20-6-3-7-21-44)68(94)84-54(41-45-22-8-4-9-23-45)69(95)83-52(28-14-16-36-72)66(92)82-50(63(75)90)26-11-12-29-55(73)74;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9,18-25,31-34,38-39,42-43,50-54,58H,5,10-17,26-30,35-37,40-41,71-72H2,1-2H3,(H3,73,74)(H2,75,90)(H,78,91)(H,79,96)(H,80,88)(H,81,89)(H,82,92)(H,83,95)(H,84,94)(H,85,86)(H,87,93);2*1-8H;
InChIKeyYDNNHKJSWLIUHM-UHFFFAOYSA-N
XLogP8.47
TPSA483.82 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001727.05
LogP ≤ 58.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 58133357?
The IUPAC name of CID 58133357 (CID 58133357) is not available.
What is the SMILES notation for CID 58133357?
The canonical SMILES for CID 58133357 is [H]/N=C(\N)CCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)[CH]NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)C(C)C)C(N)=O.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 58133357?
The InChIKey is YDNNHKJSWLIUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H90N17O9.2C10H8N2.Ru/c1-43(2)58(87-67(93)51(27-13-15-35-71)80-56(88)30-10-5-17-37-78-65(91)47-33-31-46(32-34-47)64-85-61-48-24-18-38-76-59(48)60-49(62(61)86-64)25-19-39-77-60)70(96)79-42-57(89)81-53(40-44-20-6-3-7-21-44)68(94)84-54(41-45-22-8-4-9-23-45)69(95)83-52(28-14-16-36-72)66(92)82-50(63(75)90)26-11-12-29-55(73)74;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9,18-25,31-34,38-39,42-43,50-54,58H,5,10-17,26-30,35-37,40-41,71-72H2,1-2H3,(H3,73,74)(H2,75,90)(H,78,91)(H,79,96)(H,80,88)(H,81,89)(H,82,92)(H,83,95)(H,84,94)(H,85,86)(H,87,93);2*1-8H;.
What are the key properties of CID 58133357?
CID 58133357 has a molecular weight of 1727.05 g/mol, XLogP of 8.47, 42 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58133357 is sourced from PubChem (CID 58133357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).