CID 158899145

C195H132AlB2LiN20O4+ — CID 158899145

IUPAC—
SMILESC(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H][B].[B].[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C60H44N2.C46H36N2.C35H24.C18N12.4C9H7NO.Al.BH.B.Li.H2/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-44H;1-36H;2-22H,1H3;;4*1-6,11H;;1H;;;1H/q;;;;;;;;+3;;;+1;/p-3/b;27-25+,28-26+;;;;;;;;;;;/i;;;;;;;;;1D;;;
InChIKeyILTZOYUFINWIPJ-CXDMHMCKSA-K
MW2875.89 g/mol
LogP44.78
Rot. Bonds29

About CID 158899145

CID 158899145 (PubChem CID 158899145) has the molecular formula C195H132AlB2LiN20O4+ and a molecular weight of 2875.89 g/mol.

Molecular Properties

Compound NameCID 158899145
PubChem CID158899145
Molecular FormulaC195H132AlB2LiN20O4+
Molecular Weight2875.89 g/mol
Exact Mass2874.10
IUPAC Name—
SMILESC(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H][B].[B].[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C60H44N2.C46H36N2.C35H24.C18N12.4C9H7NO.Al.BH.B.Li.H2/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-44H;1-36H;2-22H,1H3;;4*1-6,11H;;1H;;;1H/q;;;;;;;;+3;;;+1;/p-3/b;27-25+,28-26+;;;;;;;;;;;/i;;;;;;;;;1D;;;
InChIKeyILTZOYUFINWIPJ-CXDMHMCKSA-K
XLogP44.78
TPSA297.74 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002875.89
LogP ≤ 544.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 158899145?
The IUPAC name of CID 158899145 (CID 158899145) is not available.
What is the SMILES notation for CID 158899145?
The canonical SMILES for CID 158899145 is C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H][B].[B].[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 158899145?
The InChIKey is ILTZOYUFINWIPJ-CXDMHMCKSA-K. The full InChI is InChI=1S/C60H44N2.C46H36N2.C35H24.C18N12.4C9H7NO.Al.BH.B.Li.H2/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-44H;1-36H;2-22H,1H3;;4*1-6,11H;;1H;;;1H/q;;;;;;;;+3;;;+1;/p-3/b;27-25+,28-26+;;;;;;;;;;;/i;;;;;;;;;1D;;;.
What are the key properties of CID 158899145?
CID 158899145 has a molecular weight of 2875.89 g/mol, XLogP of 44.78, 29 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158899145 is sourced from PubChem (CID 158899145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).