CID 157207420

C163H114AlIrN11OPS-2 — CID 157207420

IUPAC—
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[H][H].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C42H26S.C40H25N5.C17H12N.C11H8N.C9H7NO.Al.Ir.H2NP.H2.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;41-26-27-21-22-37-35(23-27)34-19-7-8-20-36(34)45(37)33-18-10-16-31(25-33)30-15-9-17-32(24-30)40-43-38(28-11-3-1-4-12-28)42-39(44-40)29-13-5-2-6-14-29;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;;/h1-32H;1-26H;1-25H;1-9,11-13H;1-6,8-9H;1-6,11H;;;1-2H;1H;/q;;;2*-1;;+1;;;;/p-1/i/hD
InChIKeyAVZGQWPIKWPVNC-DYCDLGHISA-M
MW2526.03 g/mol
LogP43.95
Rot. Bonds19

About CID 157207420

CID 157207420 (PubChem CID 157207420) has the molecular formula C163H114AlIrN11OPS-2 and a molecular weight of 2526.03 g/mol.

Molecular Properties

Compound NameCID 157207420
PubChem CID157207420
Molecular FormulaC163H114AlIrN11OPS-2
Molecular Weight2526.03 g/mol
Exact Mass2524.82
IUPAC Name—
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[H][H].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C42H26S.C40H25N5.C17H12N.C11H8N.C9H7NO.Al.Ir.H2NP.H2.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;41-26-27-21-22-37-35(23-27)34-19-7-8-20-36(34)45(37)33-18-10-16-31(25-33)30-15-9-17-32(24-30)40-43-38(28-11-3-1-4-12-28)42-39(44-40)29-13-5-2-6-14-29;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;;/h1-32H;1-26H;1-25H;1-9,11-13H;1-6,8-9H;1-6,11H;;;1-2H;1H;/q;;;2*-1;;+1;;;;/p-1/i/hD
InChIKeyAVZGQWPIKWPVNC-DYCDLGHISA-M
XLogP43.95
TPSA145.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002526.03
LogP ≤ 543.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 157207420?
The IUPAC name of CID 157207420 (CID 157207420) is not available.
What is the SMILES notation for CID 157207420?
The canonical SMILES for CID 157207420 is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[H][H].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 157207420?
The InChIKey is AVZGQWPIKWPVNC-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C42H26S.C40H25N5.C17H12N.C11H8N.C9H7NO.Al.Ir.H2NP.H2.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;41-26-27-21-22-37-35(23-27)34-19-7-8-20-36(34)45(37)33-18-10-16-31(25-33)30-15-9-17-32(24-30)40-43-38(28-11-3-1-4-12-28)42-39(44-40)29-13-5-2-6-14-29;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;;/h1-32H;1-26H;1-25H;1-9,11-13H;1-6,8-9H;1-6,11H;;;1-2H;1H;/q;;;2*-1;;+1;;;;/p-1/i/hD.
What are the key properties of CID 157207420?
CID 157207420 has a molecular weight of 2526.03 g/mol, XLogP of 43.95, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157207420 is sourced from PubChem (CID 157207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).