CID 157466967

C201H142AlCuIr2N19O3P-2 — CID 157466967

IUPAC—

SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21

InChIInChI=1S/C44H32N2.C43H28N2.C40H27N3.C32H16N8.C17H14N.C11H8N.C9H7NO.C5H8O2.Al.Cu.2Ir.H2NP.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;1-2-13-31(14-3-1)43-44-39-20-10-11-21-40(39)45(43)34-26-24-30(25-27-34)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-23-22-29-12-4-5-15-32(29)28-33;1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;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;1-4(6)3-5(2)7;;;;;1-2;/h1-32H;1-28H;1-27H;1-16H;3-10H,1-2H3;1-6,8-9H;1-6,11H;3,6H,1-2H3;;;;;1-2H;/q;;;-2;2*-1;;;+1;+2;;;;/p-1/i/hD

InChIKeyMOAIRTSRQCZASL-DYCDLGHISA-M

MW3378.42 g/mol

LogP50.67

Rot. Bonds20

About CID 157466967

CID 157466967 (PubChem CID 157466967) has the molecular formula C201H142AlCuIr2N19O3P-2 and a molecular weight of 3378.42 g/mol.

Molecular Properties

Compound Name	CID 157466967
PubChem CID	157466967
Molecular Formula	C201H142AlCuIr2N19O3P-2
Molecular Weight	3378.42 g/mol
Exact Mass	3376.97
IUPAC Name	—
SMILES	CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChI	InChI=1S/C44H32N2.C43H28N2.C40H27N3.C32H16N8.C17H14N.C11H8N.C9H7NO.C5H8O2.Al.Cu.2Ir.H2NP.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;1-2-13-31(14-3-1)43-44-39-20-10-11-21-40(39)45(43)34-26-24-30(25-27-34)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-23-22-29-12-4-5-15-32(29)28-33;1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;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;1-4(6)3-5(2)7;;;;;1-2;/h1-32H;1-28H;1-27H;1-16H;3-10H,1-2H3;1-6,8-9H;1-6,11H;3,6H,1-2H3;;;;;1-2H;/q;;;-2;2*-1;;;+1;+2;;;;/p-1/i/hD
InChIKey	MOAIRTSRQCZASL-DYCDLGHISA-M
XLogP	50.67
TPSA	269.60 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	20
Heavy Atoms	228
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3378.42
LogP ≤ 5	50.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157466967?

The IUPAC name of CID 157466967 (CID 157466967) is not available.

What is the SMILES notation for CID 157466967?

The canonical SMILES for CID 157466967 is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of CID 157466967?

The InChIKey is MOAIRTSRQCZASL-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C43H28N2.C40H27N3.C32H16N8.C17H14N.C11H8N.C9H7NO.C5H8O2.Al.Cu.2Ir.H2NP.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;1-2-13-31(14-3-1)43-44-39-20-10-11-21-40(39)45(43)34-26-24-30(25-27-34)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-23-22-29-12-4-5-15-32(29)28-33;1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;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;1-4(6)3-5(2)7;;;;;1-2;/h1-32H;1-28H;1-27H;1-16H;3-10H,1-2H3;1-6,8-9H;1-6,11H;3,6H,1-2H3;;;;;1-2H;/q;;;-2;2*-1;;;+1;+2;;;;/p-1/i/hD.

What are the key properties of CID 157466967?

CID 157466967 has a molecular weight of 3378.42 g/mol, XLogP of 50.67, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157466967 is sourced from PubChem (CID 157466967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).