CID 159745300

C127H94B4Ir4N16O4 — CID 159745300

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21
InChIInChI=1S/3C18H12BN2O.C17H10BN2O.4C14H12N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;4*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;/h2*2-5,7-11H,1H3;2-4,6-11H,1H3;1-5,7-11H;4*2-7,9-11H,1H3;;;;/q4*-1;4*-2;4*+3
InChIKeyBIIBNQDSTMVHHM-UHFFFAOYSA-N
MW2720.37 g/mol
LogP24.84
Rot. Bonds4

About CID 159745300

CID 159745300 (PubChem CID 159745300) has the molecular formula C127H94B4Ir4N16O4 and a molecular weight of 2720.37 g/mol.

Molecular Properties

Compound NameCID 159745300
PubChem CID159745300
Molecular FormulaC127H94B4Ir4N16O4
Molecular Weight2720.37 g/mol
Exact Mass2722.65
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21
InChIInChI=1S/3C18H12BN2O.C17H10BN2O.4C14H12N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;4*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;/h2*2-5,7-11H,1H3;2-4,6-11H,1H3;1-5,7-11H;4*2-7,9-11H,1H3;;;;/q4*-1;4*-2;4*+3
InChIKeyBIIBNQDSTMVHHM-UHFFFAOYSA-N
XLogP24.84
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002720.37
LogP ≤ 524.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159745300?
The IUPAC name of CID 159745300 (CID 159745300) is not available.
What is the SMILES notation for CID 159745300?
The canonical SMILES for CID 159745300 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2c(c1)N1B(O2)c2ccc[c-]c2-c2ncccc21.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.Cc1cnc2c(c1)N1B(Oc3ccccc31)c1ccc[c-]c1-2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-c1ncccc1N1B2Oc2ccccc21.
What is the InChIKey of CID 159745300?
The InChIKey is BIIBNQDSTMVHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12BN2O.C17H10BN2O.4C14H12N2.4Ir/c2*1-12-10-16-18(20-11-12)13-6-2-3-7-14(13)19-21(16)15-8-4-5-9-17(15)22-19;1-12-8-9-17-16(11-12)21-15-7-4-10-20-18(15)13-5-2-3-6-14(13)19(21)22-17;1-2-7-13-12(6-1)17-15(9-5-11-19-17)20-14-8-3-4-10-16(14)21-18(13)20;4*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;/h2*2-5,7-11H,1H3;2-4,6-11H,1H3;1-5,7-11H;4*2-7,9-11H,1H3;;;;/q4*-1;4*-2;4*+3.
What are the key properties of CID 159745300?
CID 159745300 has a molecular weight of 2720.37 g/mol, XLogP of 24.84, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159745300 is sourced from PubChem (CID 159745300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).