CID 157174322

C414H301Ir3N21O8S2-6 — CID 157174322

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2ccc3c(c2)c2ccnn2c2[c-]ccc(-c4ccc(C)cc4C)c32)c(C)c1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c3c(c2)c2cccc4c2c2c([c-]ccc32)c2nc(C)cn42)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.Cc1cc(C)c2c(c1)c1cccc3c1c1c([c-]ccc21)c1nc(C)cn31.Cc1ccc(-c2cc[c-]c3c2c2ccc(-c4c(C)cc(C)cc4C)cc2c2ccnn32)c(C)c1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C62H42N2O2.2C50H36N2O.C49H35N3O.C45H37N2O.C43H31N2O.C39H27N2OS.C32H27N2.C24H17N2.C20H13N2S.3Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-32-27-42(34-13-4-3-5-14-34)49(53-2)43(28-32)35-24-22-33(23-25-35)36-29-37(51-44-18-9-6-15-39(44)40-16-7-10-19-45(40)51)31-38(30-36)52-46-20-11-8-17-41(46)48-47(52)21-12-26-50-48;1-27-15-17-35(29(3)21-27)36-13-10-14-42-44(36)37-18-16-33(26-40(37)41-19-20-46-47(41)42)43-30(4)24-34(25-31(43)5)39-23-28(2)22-38(45(39)48-6)32-11-8-7-9-12-32;1-25-20-35(29-10-6-5-7-11-29)42(46-4)36(21-25)30-18-16-28(17-19-30)31-22-26(2)39-33-13-8-14-34-40(33)41-32(37(39)23-31)12-9-15-38(41)45-24-27(3)44-43(34)45;1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-19-9-11-25(21(3)15-19)26-7-6-8-30-32(26)27-12-10-24(18-28(27)29-13-14-33-34(29)30)31-22(4)16-20(2)17-23(31)5;1-13-10-14(2)21-17-7-4-8-18-22(17)23-16(19(21)11-13)6-5-9-20(23)26-12-15(3)25-24(18)26;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;;;/h3-38H,1-2H3;2*3-32H,1-2H3;3-31H,1-2H3;7-13,15-26H,1-6H3;5-13,15-24H,1-4H3;3-12,14-24H,1-2H3;6-7,9-18H,1-5H3;4-7,9-12H,1-3H3;2-6,8-12H,1H3;;;/q;;;;6*-1;;;
InChIKeyUDBILWLKZSJOPT-UHFFFAOYSA-N
MW6338.89 g/mol
LogP108.92
Rot. Bonds42

About CID 157174322

CID 157174322 (PubChem CID 157174322) has the molecular formula C414H301Ir3N21O8S2-6 and a molecular weight of 6338.89 g/mol.

Molecular Properties

Compound NameCID 157174322
PubChem CID157174322
Molecular FormulaC414H301Ir3N21O8S2-6
Molecular Weight6338.89 g/mol
Exact Mass6336.22
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2ccc3c(c2)c2ccnn2c2[c-]ccc(-c4ccc(C)cc4C)c32)c(C)c1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c3c(c2)c2cccc4c2c2c([c-]ccc32)c2nc(C)cn42)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.Cc1cc(C)c2c(c1)c1cccc3c1c1c([c-]ccc21)c1nc(C)cn31.Cc1ccc(-c2cc[c-]c3c2c2ccc(-c4c(C)cc(C)cc4C)cc2c2ccnn32)c(C)c1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C62H42N2O2.2C50H36N2O.C49H35N3O.C45H37N2O.C43H31N2O.C39H27N2OS.C32H27N2.C24H17N2.C20H13N2S.3Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-32-27-42(34-13-4-3-5-14-34)49(53-2)43(28-32)35-24-22-33(23-25-35)36-29-37(51-44-18-9-6-15-39(44)40-16-7-10-19-45(40)51)31-38(30-36)52-46-20-11-8-17-41(46)48-47(52)21-12-26-50-48;1-27-15-17-35(29(3)21-27)36-13-10-14-42-44(36)37-18-16-33(26-40(37)41-19-20-46-47(41)42)43-30(4)24-34(25-31(43)5)39-23-28(2)22-38(45(39)48-6)32-11-8-7-9-12-32;1-25-20-35(29-10-6-5-7-11-29)42(46-4)36(21-25)30-18-16-28(17-19-30)31-22-26(2)39-33-13-8-14-34-40(33)41-32(37(39)23-31)12-9-15-38(41)45-24-27(3)44-43(34)45;1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-19-9-11-25(21(3)15-19)26-7-6-8-30-32(26)27-12-10-24(18-28(27)29-13-14-33-34(29)30)31-22(4)16-20(2)17-23(31)5;1-13-10-14(2)21-17-7-4-8-18-22(17)23-16(19(21)11-13)6-5-9-20(23)26-12-15(3)25-24(18)26;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;;;/h3-38H,1-2H3;2*3-32H,1-2H3;3-31H,1-2H3;7-13,15-26H,1-6H3;5-13,15-24H,1-4H3;3-12,14-24H,1-2H3;6-7,9-18H,1-5H3;4-7,9-12H,1-3H3;2-6,8-12H,1H3;;;/q;;;;6*-1;;;
InChIKeyUDBILWLKZSJOPT-UHFFFAOYSA-N
XLogP108.92
TPSA233.88 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms448
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006338.89
LogP ≤ 5108.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze CID 157174322 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157174322?
The IUPAC name of CID 157174322 (CID 157174322) is not available.
What is the SMILES notation for CID 157174322?
The canonical SMILES for CID 157174322 is COc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2ccc3c(c2)c2ccnn2c2[c-]ccc(-c4ccc(C)cc4C)c32)c(C)c1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c3c(c2)c2cccc4c2c2c([c-]ccc32)c2nc(C)cn42)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.Cc1cc(C)c2c(c1)c1cccc3c1c1c([c-]ccc21)c1nc(C)cn31.Cc1ccc(-c2cc[c-]c3c2c2ccc(-c4c(C)cc(C)cc4C)cc2c2ccnn32)c(C)c1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 157174322?
The InChIKey is UDBILWLKZSJOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O2.2C50H36N2O.C49H35N3O.C45H37N2O.C43H31N2O.C39H27N2OS.C32H27N2.C24H17N2.C20H13N2S.3Ir/c1-39-33-51(40-13-4-3-5-14-40)62(65-2)52(34-39)41-23-28-46(29-24-41)63-58-22-11-8-19-50(58)53-36-43(25-30-59(53)63)45-27-32-61-55(38-45)54-37-44(26-31-60(54)66-61)42-15-12-16-47(35-42)64-56-20-9-6-17-48(56)49-18-7-10-21-57(49)64;1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-32-27-42(34-13-4-3-5-14-34)49(53-2)43(28-32)35-24-22-33(23-25-35)36-29-37(51-44-18-9-6-15-39(44)40-16-7-10-19-45(40)51)31-38(30-36)52-46-20-11-8-17-41(46)48-47(52)21-12-26-50-48;1-27-15-17-35(29(3)21-27)36-13-10-14-42-44(36)37-18-16-33(26-40(37)41-19-20-46-47(41)42)43-30(4)24-34(25-31(43)5)39-23-28(2)22-38(45(39)48-6)32-11-8-7-9-12-32;1-25-20-35(29-10-6-5-7-11-29)42(46-4)36(21-25)30-18-16-28(17-19-30)31-22-26(2)39-33-13-8-14-34-40(33)41-32(37(39)23-31)12-9-15-38(41)45-24-27(3)44-43(34)45;1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-19-9-11-25(21(3)15-19)26-7-6-8-30-32(26)27-12-10-24(18-28(27)29-13-14-33-34(29)30)31-22(4)16-20(2)17-23(31)5;1-13-10-14(2)21-17-7-4-8-18-22(17)23-16(19(21)11-13)6-5-9-20(23)26-12-15(3)25-24(18)26;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;;;/h3-38H,1-2H3;2*3-32H,1-2H3;3-31H,1-2H3;7-13,15-26H,1-6H3;5-13,15-24H,1-4H3;3-12,14-24H,1-2H3;6-7,9-18H,1-5H3;4-7,9-12H,1-3H3;2-6,8-12H,1H3;;;/q;;;;6*-1;;;.
What are the key properties of CID 157174322?
CID 157174322 has a molecular weight of 6338.89 g/mol, XLogP of 108.92, 42 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174322 is sourced from PubChem (CID 157174322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).