CID 158275356

C120H98Ir3N13 — CID 158275356

IUPAC—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]ccc3ccc4cc5ccccc5c2c4c31.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3c3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3ccnc4ccc5cc[c-]c(c5c43)c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C33H25N2.C31H23N2.C26H20N3.3C10H10N2.3Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-35-32-27-18-9-6-15-24(27)23-14-5-7-16-25(23)31(32)26-17-8-10-19-28(26)33(35)34-29;1-3-19-10-7-11-20(4-2)27(19)26-18-33-30-24-13-6-5-9-22(24)17-23-16-15-21-12-8-14-25(31(33)32-26)28(21)29(23)30;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-13-14-27-20-12-11-18-9-6-10-19(26(29)28-21)24(18)25(20)22;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h5-18,20H,3-4H2,1-2H3;5-13,15-18H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyBIWLJQFJALUZGZ-UHFFFAOYSA-N
MW2298.85 g/mol
LogP28.21
Rot. Bonds12

About CID 158275356

CID 158275356 (PubChem CID 158275356) has the molecular formula C120H98Ir3N13 and a molecular weight of 2298.85 g/mol.

Molecular Properties

Compound NameCID 158275356
PubChem CID158275356
Molecular FormulaC120H98Ir3N13
Molecular Weight2298.85 g/mol
Exact Mass2299.70
IUPAC Name—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]ccc3ccc4cc5ccccc5c2c4c31.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3c3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3ccnc4ccc5cc[c-]c(c5c43)c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C33H25N2.C31H23N2.C26H20N3.3C10H10N2.3Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-35-32-27-18-9-6-15-24(27)23-14-5-7-16-25(23)31(32)26-17-8-10-19-28(26)33(35)34-29;1-3-19-10-7-11-20(4-2)27(19)26-18-33-30-24-13-6-5-9-22(24)17-23-16-15-21-12-8-14-25(31(33)32-26)28(21)29(23)30;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-13-14-27-20-12-11-18-9-6-10-19(26(29)28-21)24(18)25(20)22;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h5-18,20H,3-4H2,1-2H3;5-13,15-18H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyBIWLJQFJALUZGZ-UHFFFAOYSA-N
XLogP28.21
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.85
LogP ≤ 528.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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CID 140949020
23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 140948716

Frequently Asked Questions

What is the IUPAC name of CID 158275356?
The IUPAC name of CID 158275356 (CID 158275356) is not available.
What is the SMILES notation for CID 158275356?
The canonical SMILES for CID 158275356 is CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]ccc3ccc4cc5ccccc5c2c4c31.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3c3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3ccnc4ccc5cc[c-]c(c5c43)c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158275356?
The InChIKey is BIWLJQFJALUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2.C31H23N2.C26H20N3.3C10H10N2.3Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-35-32-27-18-9-6-15-24(27)23-14-5-7-16-25(23)31(32)26-17-8-10-19-28(26)33(35)34-29;1-3-19-10-7-11-20(4-2)27(19)26-18-33-30-24-13-6-5-9-22(24)17-23-16-15-21-12-8-14-25(31(33)32-26)28(21)29(23)30;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-13-14-27-20-12-11-18-9-6-10-19(26(29)28-21)24(18)25(20)22;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h5-18,20H,3-4H2,1-2H3;5-13,15-18H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3.
What are the key properties of CID 158275356?
CID 158275356 has a molecular weight of 2298.85 g/mol, XLogP of 28.21, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158275356 is sourced from PubChem (CID 158275356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).