CID 57379372

C87H68BF24IrNOP- — CID 57379372

IUPAC—
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=N[C@@H](Cc6cccc7ccccc67)CO5)c42)CC3)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[Ir]
InChIInChI=1S/C47H44NOP.C32H12BF24.C8H12.Ir/c1-30-22-31(2)25-39(24-30)50(40-26-32(3)23-33(4)27-40)43-17-9-13-36-19-21-47(45(36)43)20-18-35-12-8-16-42(44(35)47)46-48-38(29-49-46)28-37-14-7-11-34-10-5-6-15-41(34)37;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;/h5-17,22-27,38H,18-21,28-29H2,1-4H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/t38-,47?;;;/m0.../s1
InChIKeyNBHSMJAJYCAMKZ-IORHTQGLSA-N
MW1833.46 g/mol
LogP22.99
Rot. Bonds10

About CID 57379372

CID 57379372 (PubChem CID 57379372) has the molecular formula C87H68BF24IrNOP- and a molecular weight of 1833.46 g/mol.

Molecular Properties

Compound NameCID 57379372
PubChem CID57379372
Molecular FormulaC87H68BF24IrNOP-
Molecular Weight1833.46 g/mol
Exact Mass1833.44
IUPAC Name—
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=N[C@@H](Cc6cccc7ccccc67)CO5)c42)CC3)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[Ir]
InChIInChI=1S/C47H44NOP.C32H12BF24.C8H12.Ir/c1-30-22-31(2)25-39(24-30)50(40-26-32(3)23-33(4)27-40)43-17-9-13-36-19-21-47(45(36)43)20-18-35-12-8-16-42(44(35)47)46-48-38(29-49-46)28-37-14-7-11-34-10-5-6-15-41(34)37;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;/h5-17,22-27,38H,18-21,28-29H2,1-4H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/t38-,47?;;;/m0.../s1
InChIKeyNBHSMJAJYCAMKZ-IORHTQGLSA-N
XLogP22.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001833.46
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 57379372?
The IUPAC name of CID 57379372 (CID 57379372) is not available.
What is the SMILES notation for CID 57379372?
The canonical SMILES for CID 57379372 is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=N[C@@H](Cc6cccc7ccccc67)CO5)c42)CC3)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[Ir].
What is the InChIKey of CID 57379372?
The InChIKey is NBHSMJAJYCAMKZ-IORHTQGLSA-N. The full InChI is InChI=1S/C47H44NOP.C32H12BF24.C8H12.Ir/c1-30-22-31(2)25-39(24-30)50(40-26-32(3)23-33(4)27-40)43-17-9-13-36-19-21-47(45(36)43)20-18-35-12-8-16-42(44(35)47)46-48-38(29-49-46)28-37-14-7-11-34-10-5-6-15-41(34)37;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;/h5-17,22-27,38H,18-21,28-29H2,1-4H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/t38-,47?;;;/m0.../s1.
What are the key properties of CID 57379372?
CID 57379372 has a molecular weight of 1833.46 g/mol, XLogP of 22.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57379372 is sourced from PubChem (CID 57379372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).