CID 157349813

C162H116AlBiIrN12O6P2V- — CID 157349813

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.O=c1c2cccc3cccc(c32)c2nc3c4ccccc4c4ccccc4c3n12.P.[2H]P.[BiH2].[Ir].[V].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)o5)cc4)o3)cc2)cc1.c1ccc2c(c1)cc(O[Al](Oc1cc3ccccc3c3cccnc13)Oc1cc3ccccc3c3cccnc13)c1ncccc12
InChIInChI=1S/C46H32N6O2.C40H30.C26H14N2O.3C13H9NO.C11H8N.Al.Bi.Ir.2H3P.V.2H/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-29-25-35(26-30-41)45-49-47-43(53-45)33-21-23-34(24-22-33)44-48-50-46(54-44)36-27-31-42(32-28-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;29-26-21-14-6-8-15-7-5-13-20(22(15)21)25-27-23-18-11-3-1-9-16(18)17-10-2-4-12-19(17)24(23)28(25)26;3*15-12-8-9-4-1-2-5-10(9)11-6-3-7-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-32H;1-30H;1-14H;3*1-8,15H;1-6,8-9H;;;;2*1H3;;;/q;;;;;;-1;+3;;;;;;;/p-3/i;;;;;;;;;;1D;;;;
InChIKeyKRSXZRRHJFALEB-VEMOGMQLSA-K
MW2868.87 g/mol
LogP39.55
Rot. Bonds24

About CID 157349813

CID 157349813 (PubChem CID 157349813) has the molecular formula C162H116AlBiIrN12O6P2V- and a molecular weight of 2868.87 g/mol.

Molecular Properties

Compound NameCID 157349813
PubChem CID157349813
Molecular FormulaC162H116AlBiIrN12O6P2V-
Molecular Weight2868.87 g/mol
Exact Mass2867.74
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.O=c1c2cccc3cccc(c32)c2nc3c4ccccc4c4ccccc4c3n12.P.[2H]P.[BiH2].[Ir].[V].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)o5)cc4)o3)cc2)cc1.c1ccc2c(c1)cc(O[Al](Oc1cc3ccccc3c3cccnc13)Oc1cc3ccccc3c3cccnc13)c1ncccc12
InChIInChI=1S/C46H32N6O2.C40H30.C26H14N2O.3C13H9NO.C11H8N.Al.Bi.Ir.2H3P.V.2H/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-29-25-35(26-30-41)45-49-47-43(53-45)33-21-23-34(24-22-33)44-48-50-46(54-44)36-27-31-42(32-28-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;29-26-21-14-6-8-15-7-5-13-20(22(15)21)25-27-23-18-11-3-1-9-16(18)17-10-2-4-12-19(17)24(23)28(25)26;3*15-12-8-9-4-1-2-5-10(9)11-6-3-7-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-32H;1-30H;1-14H;3*1-8,15H;1-6,8-9H;;;;2*1H3;;;/q;;;;;;-1;+3;;;;;;;/p-3/i;;;;;;;;;;1D;;;;
InChIKeyKRSXZRRHJFALEB-VEMOGMQLSA-K
XLogP39.55
TPSA197.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002868.87
LogP ≤ 539.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157349813?
The IUPAC name of CID 157349813 (CID 157349813) is not available.
What is the SMILES notation for CID 157349813?
The canonical SMILES for CID 157349813 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.O=c1c2cccc3cccc(c32)c2nc3c4ccccc4c4ccccc4c3n12.P.[2H]P.[BiH2].[Ir].[V].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)o5)cc4)o3)cc2)cc1.c1ccc2c(c1)cc(O[Al](Oc1cc3ccccc3c3cccnc13)Oc1cc3ccccc3c3cccnc13)c1ncccc12.
What is the InChIKey of CID 157349813?
The InChIKey is KRSXZRRHJFALEB-VEMOGMQLSA-K. The full InChI is InChI=1S/C46H32N6O2.C40H30.C26H14N2O.3C13H9NO.C11H8N.Al.Bi.Ir.2H3P.V.2H/c1-5-13-37(14-6-1)51(38-15-7-2-8-16-38)41-29-25-35(26-30-41)45-49-47-43(53-45)33-21-23-34(24-22-33)44-48-50-46(54-44)36-27-31-42(32-28-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;29-26-21-14-6-8-15-7-5-13-20(22(15)21)25-27-23-18-11-3-1-9-16(18)17-10-2-4-12-19(17)24(23)28(25)26;3*15-12-8-9-4-1-2-5-10(9)11-6-3-7-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-32H;1-30H;1-14H;3*1-8,15H;1-6,8-9H;;;;2*1H3;;;/q;;;;;;-1;+3;;;;;;;/p-3/i;;;;;;;;;;1D;;;;.
What are the key properties of CID 157349813?
CID 157349813 has a molecular weight of 2868.87 g/mol, XLogP of 39.55, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157349813 is sourced from PubChem (CID 157349813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).