CID 159159957

C194H119F3Ir6N30O3S8-6 — CID 159159957

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1ncsc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cc1nc2c3no[c-]c3n3nc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2n1C.Cn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C40H24N5S2.C37H23F3N5S.C34H18N5O2S.C30H21N6O.C30H20N5S2.C23H13N4S2.6Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-18-31-29-28-27(17-37-33-28)36-26(30(29)34(18)2)16-20(32-36)14-19-12-13-25-23(15-19)22-10-6-7-11-24(22)35(25)21-8-4-3-5-9-21;1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;1-13-10-18-22(29-13)20-23(28-12-24-20)21-19(11-25-27(18)21)26-16-8-4-2-6-14(16)15-7-3-5-9-17(15)26;;;;;;/h2-22H,1H3;3-17,19-20H,1-2H3;2-16H,1H3;3-13,15-16H,14H2,1-2H3;4-15H,3H2,1-2H3;2-9,11-12H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyUWOUGUHDCODUEE-UHFFFAOYSA-N
MW4385.12 g/mol
LogP50.48
Rot. Bonds15

About CID 159159957

CID 159159957 (PubChem CID 159159957) has the molecular formula C194H119F3Ir6N30O3S8-6 and a molecular weight of 4385.12 g/mol.

Molecular Properties

Compound NameCID 159159957
PubChem CID159159957
Molecular FormulaC194H119F3Ir6N30O3S8-6
Molecular Weight4385.12 g/mol
Exact Mass4386.56
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1ncsc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cc1nc2c3no[c-]c3n3nc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2n1C.Cn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C40H24N5S2.C37H23F3N5S.C34H18N5O2S.C30H21N6O.C30H20N5S2.C23H13N4S2.6Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-18-31-29-28-27(17-37-33-28)36-26(30(29)34(18)2)16-20(32-36)14-19-12-13-25-23(15-19)22-10-6-7-11-24(22)35(25)21-8-4-3-5-9-21;1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;1-13-10-18-22(29-13)20-23(28-12-24-20)21-19(11-25-27(18)21)26-16-8-4-2-6-14(16)15-7-3-5-9-17(15)26;;;;;;/h2-22H,1H3;3-17,19-20H,1-2H3;2-16H,1H3;3-13,15-16H,14H2,1-2H3;4-15H,3H2,1-2H3;2-9,11-12H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyUWOUGUHDCODUEE-UHFFFAOYSA-N
XLogP50.48
TPSA295.64 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds15
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004385.12
LogP ≤ 550.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159159957?
The IUPAC name of CID 159159957 (CID 159159957) is not available.
What is the SMILES notation for CID 159159957?
The canonical SMILES for CID 159159957 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1ncsc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.Cc1nc2c3no[c-]c3n3nc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2n1C.Cn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159159957?
The InChIKey is UWOUGUHDCODUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N5S2.C37H23F3N5S.C34H18N5O2S.C30H21N6O.C30H20N5S2.C23H13N4S2.6Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40;1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;1-18-31-29-28-27(17-37-33-28)36-26(30(29)34(18)2)16-20(32-36)14-19-12-13-25-23(15-19)22-10-6-7-11-24(22)35(25)21-8-4-3-5-9-21;1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;1-13-10-18-22(29-13)20-23(28-12-24-20)21-19(11-25-27(18)21)26-16-8-4-2-6-14(16)15-7-3-5-9-17(15)26;;;;;;/h2-22H,1H3;3-17,19-20H,1-2H3;2-16H,1H3;3-13,15-16H,14H2,1-2H3;4-15H,3H2,1-2H3;2-9,11-12H,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159159957?
CID 159159957 has a molecular weight of 4385.12 g/mol, XLogP of 50.48, 15 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159159957 is sourced from PubChem (CID 159159957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).