CID 161047983

C214H161IrN14- — CID 161047983

IUPAC—

SMILES[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][2H].[H][3H].[H][3H].[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)n2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4)c3)cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)ccc4-n4c5ccccc5c5ccccc54)cc3)c2)cc1

InChIInChI=1S/C64H46N4.C53H35N3.C46H30N4.C40H28N2.C11H8N.Ir.7H2/c1-7-22-47(23-8-1)61-43-53(45-63(65-61)51-28-20-38-59(41-51)67(55-30-11-3-12-31-55)56-32-13-4-14-33-56)49-26-19-27-50(40-49)54-44-62(48-24-9-2-10-25-48)66-64(46-54)52-29-21-39-60(42-52)68(57-34-15-5-16-35-57)58-36-17-6-18-37-58;1-3-15-36(16-4-1)40-33-47(38-17-5-2-6-18-38)54-48(34-40)39-29-27-37(28-30-39)46-35-41(55-49-23-11-7-19-42(49)43-20-8-12-24-50(43)55)31-32-53(46)56-51-25-13-9-21-44(51)45-22-10-14-26-52(45)56;1-5-25-43-35(17-1)36-18-2-6-26-44(36)49(43)33-15-9-13-31(29-33)39-21-11-23-41(47-39)42-24-12-22-40(48-42)32-14-10-16-34(30-32)50-45-27-7-3-19-37(45)38-20-4-8-28-46(38)50;1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-46H;1-35H;1-30H;1-28H;1-6,8-9H;;7*1H/q;;;;-1;;;;;;;;/i;;;;;;4*1+2T;2*1+2;1+1

InChIKeyDUZBHKWGMZKYKY-SLSOJZJJSA-N

MW3142.04 g/mol

LogP57.78

Rot. Bonds30

About CID 161047983

CID 161047983 (PubChem CID 161047983) has the molecular formula C214H161IrN14- and a molecular weight of 3142.04 g/mol.

Molecular Properties

Compound Name	CID 161047983
PubChem CID	161047983
Molecular Formula	C214H161IrN14-
Molecular Weight	3142.04 g/mol
Exact Mass	3140.35
IUPAC Name	—
SMILES	[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][2H].[H][3H].[H][3H].[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)n2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4)c3)cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)ccc4-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChI	InChI=1S/C64H46N4.C53H35N3.C46H30N4.C40H28N2.C11H8N.Ir.7H2/c1-7-22-47(23-8-1)61-43-53(45-63(65-61)51-28-20-38-59(41-51)67(55-30-11-3-12-31-55)56-32-13-4-14-33-56)49-26-19-27-50(40-49)54-44-62(48-24-9-2-10-25-48)66-64(46-54)52-29-21-39-60(42-52)68(57-34-15-5-16-35-57)58-36-17-6-18-37-58;1-3-15-36(16-4-1)40-33-47(38-17-5-2-6-18-38)54-48(34-40)39-29-27-37(28-30-39)46-35-41(55-49-23-11-7-19-42(49)43-20-8-12-24-50(43)55)31-32-53(46)56-51-25-13-9-21-44(51)45-22-10-14-26-52(45)56;1-5-25-43-35(17-1)36-18-2-6-26-44(36)49(43)33-15-9-13-31(29-33)39-21-11-23-41(47-39)42-24-12-22-40(48-42)32-14-10-16-34(30-32)50-45-27-7-3-19-37(45)38-20-4-8-28-46(38)50;1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-46H;1-35H;1-30H;1-28H;1-6,8-9H;;71H/q;;;;-1;;;;;;;;/i;;;;;;41+2T;2*1+2;1+1
InChIKey	DUZBHKWGMZKYKY-SLSOJZJJSA-N
XLogP	57.78
TPSA	129.32 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	30
Heavy Atoms	229
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3142.04
LogP ≤ 5	57.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161047983?

The IUPAC name of CID 161047983 (CID 161047983) is not available.

What is the SMILES notation for CID 161047983?

The canonical SMILES for CID 161047983 is [3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][2H].[H][3H].[H][3H].[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)n2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4)c3)cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)ccc4-n4c5ccccc5c5ccccc54)cc3)c2)cc1.

What is the InChIKey of CID 161047983?

The InChIKey is DUZBHKWGMZKYKY-SLSOJZJJSA-N. The full InChI is InChI=1S/C64H46N4.C53H35N3.C46H30N4.C40H28N2.C11H8N.Ir.7H2/c1-7-22-47(23-8-1)61-43-53(45-63(65-61)51-28-20-38-59(41-51)67(55-30-11-3-12-31-55)56-32-13-4-14-33-56)49-26-19-27-50(40-49)54-44-62(48-24-9-2-10-25-48)66-64(46-54)52-29-21-39-60(42-52)68(57-34-15-5-16-35-57)58-36-17-6-18-37-58;1-3-15-36(16-4-1)40-33-47(38-17-5-2-6-18-38)54-48(34-40)39-29-27-37(28-30-39)46-35-41(55-49-23-11-7-19-42(49)43-20-8-12-24-50(43)55)31-32-53(46)56-51-25-13-9-21-44(51)45-22-10-14-26-52(45)56;1-5-25-43-35(17-1)36-18-2-6-26-44(36)49(43)33-15-9-13-31(29-33)39-21-11-23-41(47-39)42-24-12-22-40(48-42)32-14-10-16-34(30-32)50-45-27-7-3-19-37(45)38-20-4-8-28-46(38)50;1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h1-46H;1-35H;1-30H;1-28H;1-6,8-9H;;7*1H/q;;;;-1;;;;;;;;/i;;;;;;4*1+2T;2*1+2;1+1.

What are the key properties of CID 161047983?

CID 161047983 has a molecular weight of 3142.04 g/mol, XLogP of 57.78, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161047983 is sourced from PubChem (CID 161047983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).