CID 157304164

C193H119F3Ir6N26OS4-6 — CID 157304164

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C29H17N6.6Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36;1-19-16-23-24(17-20(19)2)31-28(36-27(23)14-15-33-36)18-34(3)32(31)29-12-13-30(37-29)35-25-10-6-4-8-21(25)22-9-5-7-11-26(22)35;1-2-35-27-13-6-5-9-22(27)24-18-20(14-15-28(24)35)25-11-7-12-26(34-25)32-31-23-10-4-3-8-21(23)29-16-17-33-36(29)30(31)19-37-32;1-34-31-25-14-13-21(18-26(25)29-15-16-32-36(29)30(31)19-33-34)20-7-6-8-22(17-20)35-27-11-4-2-9-23(27)24-10-3-5-12-28(24)35;1-3-10-25-21(8-1)22-9-2-4-11-26(22)33(25)19-6-5-7-20(16-19)34-29-23-12-14-30-17-24(23)27-13-15-31-35(27)28(29)18-32-34;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-17H;;;;;;/q6*-1;;;;;;
InChIKeySCHMWVLRLGRHLS-UHFFFAOYSA-N
MW4156.82 g/mol
LogP48.91
Rot. Bonds13

About CID 157304164

CID 157304164 (PubChem CID 157304164) has the molecular formula C193H119F3Ir6N26OS4-6 and a molecular weight of 4156.82 g/mol.

Molecular Properties

Compound NameCID 157304164
PubChem CID157304164
Molecular FormulaC193H119F3Ir6N26OS4-6
Molecular Weight4156.82 g/mol
Exact Mass4158.67
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C29H17N6.6Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36;1-19-16-23-24(17-20(19)2)31-28(36-27(23)14-15-33-36)18-34(3)32(31)29-12-13-30(37-29)35-25-10-6-4-8-21(25)22-9-5-7-11-26(22)35;1-2-35-27-13-6-5-9-22(27)24-18-20(14-15-28(24)35)25-11-7-12-26(34-25)32-31-23-10-4-3-8-21(23)29-16-17-33-36(29)30(31)19-37-32;1-34-31-25-14-13-21(18-26(25)29-15-16-32-36(29)30(31)19-33-34)20-7-6-8-22(17-20)35-27-11-4-2-9-23(27)24-10-3-5-12-28(24)35;1-3-10-25-21(8-1)22-9-2-4-11-26(22)33(25)19-6-5-7-20(16-19)34-29-23-12-14-30-17-24(23)27-13-15-31-35(27)28(29)18-32-34;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-17H;;;;;;/q6*-1;;;;;;
InChIKeySCHMWVLRLGRHLS-UHFFFAOYSA-N
XLogP48.91
TPSA225.76 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004156.82
LogP ≤ 548.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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 157304164?
The IUPAC name of CID 157304164 (CID 157304164) is not available.
What is the SMILES notation for CID 157304164?
The canonical SMILES for CID 157304164 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.
What is the InChIKey of CID 157304164?
The InChIKey is SCHMWVLRLGRHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C29H17N6.6Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36;1-19-16-23-24(17-20(19)2)31-28(36-27(23)14-15-33-36)18-34(3)32(31)29-12-13-30(37-29)35-25-10-6-4-8-21(25)22-9-5-7-11-26(22)35;1-2-35-27-13-6-5-9-22(27)24-18-20(14-15-28(24)35)25-11-7-12-26(34-25)32-31-23-10-4-3-8-21(23)29-16-17-33-36(29)30(31)19-37-32;1-34-31-25-14-13-21(18-26(25)29-15-16-32-36(29)30(31)19-33-34)20-7-6-8-22(17-20)35-27-11-4-2-9-23(27)24-10-3-5-12-28(24)35;1-3-10-25-21(8-1)22-9-2-4-11-26(22)33(25)19-6-5-7-20(16-19)34-29-23-12-14-30-17-24(23)27-13-15-31-35(27)28(29)18-32-34;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-17H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157304164?
CID 157304164 has a molecular weight of 4156.82 g/mol, XLogP of 48.91, 13 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157304164 is sourced from PubChem (CID 157304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).