CID 159448397

C332H237Ir6N51O28 — CID 159448397

IUPAC—
SMILESCN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)n1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc(C(C)(C)C)nc3)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(c3)oc3cccnc34)nc2)c1)c1ccc(-c2[c-]cc(C(C)(C)C)nc2)nc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2[c-]cc3c(n2)oc2ccccc23)nc1.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2c[c-]c(cc2)c2ccc(cn2)n(C)c(=O)c2cc(cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(C)c3=O)c(=O)n(C)c2ccc(nc2)c2[c-]cc1cc2.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(-c2ccccc2)c(=O)c2cc(cc(c2)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc(cn2)n(C)c3=O)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc1cn2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C72H48N9O6.C60H36N9O6.C57H42N9O6.C56H48N9O4.C44H32N7O3.C43H31N8O3.6Ir/c1-76-61-31-34-64(73-43-61)46-19-25-58(26-20-46)79(55-13-7-4-8-14-55)70(85)52-40-53-42-54(41-52)72(87)81(57-17-11-6-12-18-57)60-29-23-48(24-30-60)66-36-33-63(45-75-66)78(3)69(84)51-38-49(67(76)82)37-50(39-51)68(83)77(2)62-32-35-65(74-44-62)47-21-27-59(28-22-47)80(71(53)86)56-15-9-5-10-16-56;1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-55(43)64-49)58(70)34-28-35(59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-56(44)65-50)30-36(29-34)60(72)69(3)39-18-24-48(63-33-39)51-27-21-45-42-12-6-9-15-54(42)75-57(45)66-51;1-61-43-13-7-34(8-14-43)49-22-19-46(31-58-49)64(4)55(70)40-28-41-30-42(29-40)57(72)66(6)48-21-24-51(60-33-48)36-11-17-45(18-12-36)63(3)54(69)39-26-37(52(61)67)25-38(27-39)53(68)62(2)44-15-9-35(10-16-44)50-23-20-47(32-59-50)65(5)56(41)71;1-55(2,3)49-22-13-35(29-61-49)45-20-16-41(32-59-45)64(8)53(67)38-25-37(26-39(27-38)54(68)65(9)42-17-21-46(60-33-42)36-14-23-50(62-30-36)56(4,5)6)52(66)63(7)40-15-19-44(58-31-40)34-12-18-43-48(28-34)69-47-11-10-24-57-51(43)47;1-49(34-19-13-30(14-20-34)37-10-4-7-25-45-37)42(52)33-28-40(43(53)50(2)35-21-15-31(16-22-35)38-11-5-8-26-46-38)48-41(29-33)44(54)51(3)36-23-17-32(18-24-36)39-12-6-9-27-47-39;1-49(32-19-13-29(14-20-32)35-10-4-7-25-44-35)41(52)38-28-39(42(53)50(2)33-21-15-30(16-22-33)36-11-5-8-26-45-36)48-40(47-38)43(54)51(3)34-23-17-31(18-24-34)37-12-6-9-27-46-37;;;;;;/h4-19,21,23,25-45H,1-3H3;4-24,28-33H,1-3H3;7,9,11,13-33H,1-6H3;10-11,15-33H,1-9H3;4-13,15,17,19-29H,1-3H3;4-13,15,17,19-28H,1-3H3;;;;;;/q6*-3;6*+3
InChIKeyWTVTXMQDDISIFP-UHFFFAOYSA-N
MW6542.18 g/mol
LogP55.31
Rot. Bonds39

About CID 159448397

CID 159448397 (PubChem CID 159448397) has the molecular formula C332H237Ir6N51O28 and a molecular weight of 6542.18 g/mol.

Molecular Properties

Compound NameCID 159448397
PubChem CID159448397
Molecular FormulaC332H237Ir6N51O28
Molecular Weight6542.18 g/mol
Exact Mass6542.65
IUPAC Name—
SMILESCN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)n1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc(C(C)(C)C)nc3)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(c3)oc3cccnc34)nc2)c1)c1ccc(-c2[c-]cc(C(C)(C)C)nc2)nc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2[c-]cc3c(n2)oc2ccccc23)nc1.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2c[c-]c(cc2)c2ccc(cn2)n(C)c(=O)c2cc(cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(C)c3=O)c(=O)n(C)c2ccc(nc2)c2[c-]cc1cc2.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(-c2ccccc2)c(=O)c2cc(cc(c2)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc(cn2)n(C)c3=O)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc1cn2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C72H48N9O6.C60H36N9O6.C57H42N9O6.C56H48N9O4.C44H32N7O3.C43H31N8O3.6Ir/c1-76-61-31-34-64(73-43-61)46-19-25-58(26-20-46)79(55-13-7-4-8-14-55)70(85)52-40-53-42-54(41-52)72(87)81(57-17-11-6-12-18-57)60-29-23-48(24-30-60)66-36-33-63(45-75-66)78(3)69(84)51-38-49(67(76)82)37-50(39-51)68(83)77(2)62-32-35-65(74-44-62)47-21-27-59(28-22-47)80(71(53)86)56-15-9-5-10-16-56;1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-55(43)64-49)58(70)34-28-35(59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-56(44)65-50)30-36(29-34)60(72)69(3)39-18-24-48(63-33-39)51-27-21-45-42-12-6-9-15-54(42)75-57(45)66-51;1-61-43-13-7-34(8-14-43)49-22-19-46(31-58-49)64(4)55(70)40-28-41-30-42(29-40)57(72)66(6)48-21-24-51(60-33-48)36-11-17-45(18-12-36)63(3)54(69)39-26-37(52(61)67)25-38(27-39)53(68)62(2)44-15-9-35(10-16-44)50-23-20-47(32-59-50)65(5)56(41)71;1-55(2,3)49-22-13-35(29-61-49)45-20-16-41(32-59-45)64(8)53(67)38-25-37(26-39(27-38)54(68)65(9)42-17-21-46(60-33-42)36-14-23-50(62-30-36)56(4,5)6)52(66)63(7)40-15-19-44(58-31-40)34-12-18-43-48(28-34)69-47-11-10-24-57-51(43)47;1-49(34-19-13-30(14-20-34)37-10-4-7-25-45-37)42(52)33-28-40(43(53)50(2)35-21-15-31(16-22-35)38-11-5-8-26-46-38)48-41(29-33)44(54)51(3)36-23-17-32(18-24-36)39-12-6-9-27-47-39;1-49(32-19-13-29(14-20-32)35-10-4-7-25-44-35)41(52)38-28-39(42(53)50(2)33-21-15-30(16-22-33)36-11-5-8-26-45-36)48-40(47-38)43(54)51(3)34-23-17-31(18-24-34)37-12-6-9-27-46-37;;;;;;/h4-19,21,23,25-45H,1-3H3;4-24,28-33H,1-3H3;7,9,11,13-33H,1-6H3;10-11,15-33H,1-9H3;4-13,15,17,19-29H,1-3H3;4-13,15,17,19-28H,1-3H3;;;;;;/q6*-3;6*+3
InChIKeyWTVTXMQDDISIFP-UHFFFAOYSA-N
XLogP55.31
TPSA908.31 Ų
H-Bond Donors
H-Bond Acceptors67
Rotatable Bonds39
Heavy Atoms417
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006542.18
LogP ≤ 555.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1067

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Frequently Asked Questions

What is the IUPAC name of CID 159448397?
The IUPAC name of CID 159448397 (CID 159448397) is not available.
What is the SMILES notation for CID 159448397?
The canonical SMILES for CID 159448397 is CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)nc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)n1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc(C(C)(C)C)nc3)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(c3)oc3cccnc34)nc2)c1)c1ccc(-c2[c-]cc(C(C)(C)C)nc2)nc1.CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3[c-]cc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2[c-]cc3c(n2)oc2ccccc23)nc1.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2c[c-]c(cc2)c2ccc(cn2)n(C)c(=O)c2cc(cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(C)c3=O)c(=O)n(C)c2ccc(nc2)c2[c-]cc1cc2.Cn1c(=O)c2cc3cc(c2)c(=O)n(C)c2ccc(nc2)c2[c-]cc(cc2)n(-c2ccccc2)c(=O)c2cc(cc(c2)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc(cn2)n(C)c3=O)c(=O)n(-c2ccccc2)c2c[c-]c(cc2)c2ccc1cn2.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 159448397?
The InChIKey is WTVTXMQDDISIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N9O6.C60H36N9O6.C57H42N9O6.C56H48N9O4.C44H32N7O3.C43H31N8O3.6Ir/c1-76-61-31-34-64(73-43-61)46-19-25-58(26-20-46)79(55-13-7-4-8-14-55)70(85)52-40-53-42-54(41-52)72(87)81(57-17-11-6-12-18-57)60-29-23-48(24-30-60)66-36-33-63(45-75-66)78(3)69(84)51-38-49(67(76)82)37-50(39-51)68(83)77(2)62-32-35-65(74-44-62)47-21-27-59(28-22-47)80(71(53)86)56-15-9-5-10-16-56;1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-55(43)64-49)58(70)34-28-35(59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-56(44)65-50)30-36(29-34)60(72)69(3)39-18-24-48(63-33-39)51-27-21-45-42-12-6-9-15-54(42)75-57(45)66-51;1-61-43-13-7-34(8-14-43)49-22-19-46(31-58-49)64(4)55(70)40-28-41-30-42(29-40)57(72)66(6)48-21-24-51(60-33-48)36-11-17-45(18-12-36)63(3)54(69)39-26-37(52(61)67)25-38(27-39)53(68)62(2)44-15-9-35(10-16-44)50-23-20-47(32-59-50)65(5)56(41)71;1-55(2,3)49-22-13-35(29-61-49)45-20-16-41(32-59-45)64(8)53(67)38-25-37(26-39(27-38)54(68)65(9)42-17-21-46(60-33-42)36-14-23-50(62-30-36)56(4,5)6)52(66)63(7)40-15-19-44(58-31-40)34-12-18-43-48(28-34)69-47-11-10-24-57-51(43)47;1-49(34-19-13-30(14-20-34)37-10-4-7-25-45-37)42(52)33-28-40(43(53)50(2)35-21-15-31(16-22-35)38-11-5-8-26-46-38)48-41(29-33)44(54)51(3)36-23-17-32(18-24-36)39-12-6-9-27-47-39;1-49(32-19-13-29(14-20-32)35-10-4-7-25-44-35)41(52)38-28-39(42(53)50(2)33-21-15-30(16-22-33)36-11-5-8-26-45-36)48-40(47-38)43(54)51(3)34-23-17-31(18-24-34)37-12-6-9-27-46-37;;;;;;/h4-19,21,23,25-45H,1-3H3;4-24,28-33H,1-3H3;7,9,11,13-33H,1-6H3;10-11,15-33H,1-9H3;4-13,15,17,19-29H,1-3H3;4-13,15,17,19-28H,1-3H3;;;;;;/q6*-3;6*+3.
What are the key properties of CID 159448397?
CID 159448397 has a molecular weight of 6542.18 g/mol, XLogP of 55.31, 39 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159448397 is sourced from PubChem (CID 159448397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).