CID 157163369

C139H131F4Ir3N14O7Re-4 — CID 157163369

IUPAC—
SMILESCC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.CCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cc(c(-c3ccccn3)[c-]c2-c2ccccn2)O1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Oc1ccccc1.[CH2-]c1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.[Ir+3].[Ir].[Ir].[Re]
InChIInChI=1S/C47H50N5O4.C42H38N3O2.C34H31N3.C10H6F4N3.C6H6O.3Ir.Re/c1-2-3-4-7-10-22-47-55-36-24-26-42(51-34-36)44-21-17-20-43(52-44)41-25-23-35(33-50-41)53-29-15-8-5-6-9-16-30-54-45-32-46(56-47)38(40-19-12-14-28-49-40)31-37(45)39-18-11-13-27-48-39;1-32-15-6-7-18-37(32)40-21-13-20-39(45-40)33-23-25-36(26-24-33)46-29-10-4-2-3-5-11-30-47-41-22-14-28-44-42(41)35-17-12-16-34(31-35)38-19-8-9-27-43-38;1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;7-6-4-2-1-3-5-6;;;;/h11-14,17-21,23-28,32-34,47H,2-10,15-16,22,29-30H2,1H3;6-9,12-23,25-28H,1-5,10-11,29-30H2;2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-4H,6H2;1-5,7H;;;;/q-1;-3;-2;-1;;;;+3;
InChIKeyKQJZOAPCDZLXGI-UHFFFAOYSA-N
MW2948.52 g/mol
LogP33.06
Rot. Bonds35

About CID 157163369

CID 157163369 (PubChem CID 157163369) has the molecular formula C139H131F4Ir3N14O7Re-4 and a molecular weight of 2948.52 g/mol.

Molecular Properties

Compound NameCID 157163369
PubChem CID157163369
Molecular FormulaC139H131F4Ir3N14O7Re-4
Molecular Weight2948.52 g/mol
Exact Mass2949.87
IUPAC Name—
SMILESCC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.CCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cc(c(-c3ccccn3)[c-]c2-c2ccccn2)O1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Oc1ccccc1.[CH2-]c1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.[Ir+3].[Ir].[Ir].[Re]
InChIInChI=1S/C47H50N5O4.C42H38N3O2.C34H31N3.C10H6F4N3.C6H6O.3Ir.Re/c1-2-3-4-7-10-22-47-55-36-24-26-42(51-34-36)44-21-17-20-43(52-44)41-25-23-35(33-50-41)53-29-15-8-5-6-9-16-30-54-45-32-46(56-47)38(40-19-12-14-28-49-40)31-37(45)39-18-11-13-27-48-39;1-32-15-6-7-18-37(32)40-21-13-20-39(45-40)33-23-25-36(26-24-33)46-29-10-4-2-3-5-11-30-47-41-22-14-28-44-42(41)35-17-12-16-34(31-35)38-19-8-9-27-43-38;1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;7-6-4-2-1-3-5-6;;;;/h11-14,17-21,23-28,32-34,47H,2-10,15-16,22,29-30H2,1H3;6-9,12-23,25-28H,1-5,10-11,29-30H2;2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-4H,6H2;1-5,7H;;;;/q-1;-3;-2;-1;;;;+3;
InChIKeyKQJZOAPCDZLXGI-UHFFFAOYSA-N
XLogP33.06
TPSA248.11 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002948.52
LogP ≤ 533.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157163369?
The IUPAC name of CID 157163369 (CID 157163369) is not available.
What is the SMILES notation for CID 157163369?
The canonical SMILES for CID 157163369 is CC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.CCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cc(c(-c3ccccn3)[c-]c2-c2ccccn2)O1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Oc1ccccc1.[CH2-]c1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.[Ir+3].[Ir].[Ir].[Re].
What is the InChIKey of CID 157163369?
The InChIKey is KQJZOAPCDZLXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N5O4.C42H38N3O2.C34H31N3.C10H6F4N3.C6H6O.3Ir.Re/c1-2-3-4-7-10-22-47-55-36-24-26-42(51-34-36)44-21-17-20-43(52-44)41-25-23-35(33-50-41)53-29-15-8-5-6-9-16-30-54-45-32-46(56-47)38(40-19-12-14-28-49-40)31-37(45)39-18-11-13-27-48-39;1-32-15-6-7-18-37(32)40-21-13-20-39(45-40)33-23-25-36(26-24-33)46-29-10-4-2-3-5-11-30-47-41-22-14-28-44-42(41)35-17-12-16-34(31-35)38-19-8-9-27-43-38;1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;7-6-4-2-1-3-5-6;;;;/h11-14,17-21,23-28,32-34,47H,2-10,15-16,22,29-30H2,1H3;6-9,12-23,25-28H,1-5,10-11,29-30H2;2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-4H,6H2;1-5,7H;;;;/q-1;-3;-2;-1;;;;+3;.
What are the key properties of CID 157163369?
CID 157163369 has a molecular weight of 2948.52 g/mol, XLogP of 33.06, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157163369 is sourced from PubChem (CID 157163369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).