CID 162061085

C249H153F3Ir8N34O2S5-8 — CID 162061085

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1cnccc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1onc2c3ccccc3c3cc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)nn3c12
InChIInChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C31H19N4O.C29H17N6.C25H15N4S.8Ir/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;1-2-8-22(9-3-1)34-27-13-7-6-11-24(27)26-17-20(14-15-28(26)34)16-21-18-29-23-10-4-5-12-25(23)31-30(19-36-33-31)35(29)32-21;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;1-15-12-22-25(30-15)19-13-26-11-10-18(19)24-23(14-27-29(22)24)28-20-8-4-2-6-16(20)17-7-3-5-9-21(17)28;;;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-15,17-18H,16H2;1-17H;2-11,13-14H,1H3;;;;;;;;/q8*-1;;;;;;;;
InChIKeyFOSQVABBYUELQG-UHFFFAOYSA-N
MW5408.26 g/mol
LogP62.33
Rot. Bonds17

About CID 162061085

CID 162061085 (PubChem CID 162061085) has the molecular formula C249H153F3Ir8N34O2S5-8 and a molecular weight of 5408.26 g/mol.

Molecular Properties

Compound NameCID 162061085
PubChem CID162061085
Molecular FormulaC249H153F3Ir8N34O2S5-8
Molecular Weight5408.26 g/mol
Exact Mass5410.85
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1cnccc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1onc2c3ccccc3c3cc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)nn3c12
InChIInChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C31H19N4O.C29H17N6.C25H15N4S.8Ir/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;1-2-8-22(9-3-1)34-27-13-7-6-11-24(27)26-17-20(14-15-28(26)34)16-21-18-29-23-10-4-5-12-25(23)31-30(19-36-33-31)35(29)32-21;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;1-15-12-22-25(30-15)19-13-26-11-10-18(19)24-23(14-27-29(22)24)28-20-8-4-2-6-16(20)17-7-3-5-9-21(17)28;;;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-15,17-18H,16H2;1-17H;2-11,13-14H,1H3;;;;;;;;/q8*-1;;;;;;;;
InChIKeyFOSQVABBYUELQG-UHFFFAOYSA-N
XLogP62.33
TPSA309.14 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds17
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005408.26
LogP ≤ 562.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze CID 162061085 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 162061085?
The IUPAC name of CID 162061085 (CID 162061085) is not available.
What is the SMILES notation for CID 162061085?
The canonical SMILES for CID 162061085 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4c4ccnn54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn21.Cc1[c-]c2c(s1)c1cnccc1c1c(-n3c4ccccc4c4ccccc43)cnn21.Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.Cn1n[c-]c2c1c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1nn(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c3ccncc3c3ccnn3c12.[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1onc2c3ccccc3c3cc(Cc4ccc5c(c4)c4ccccc4n5-c4ccccc4)nn3c12.
What is the InChIKey of CID 162061085?
The InChIKey is FOSQVABBYUELQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4OS.C33H19F3N3S.C32H23N4S.C32H21N4S.C31H20N5.C31H19N4O.C29H17N6.C25H15N4S.8Ir/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;1-2-8-22(9-3-1)34-27-13-7-6-11-24(27)26-17-20(14-15-28(26)34)16-21-18-29-23-10-4-5-12-25(23)31-30(19-36-33-31)35(29)32-21;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;1-15-12-22-25(30-15)19-13-26-11-10-18(19)24-23(14-27-29(22)24)28-20-8-4-2-6-16(20)17-7-3-5-9-21(17)28;;;;;;;;/h1-19H;2-15,17-18H,1H3;4-17H,1-3H3;3-18H,2H2,1H3;2-18H,1H3;1-15,17-18H,16H2;1-17H;2-11,13-14H,1H3;;;;;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 162061085?
CID 162061085 has a molecular weight of 5408.26 g/mol, XLogP of 62.33, 17 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162061085 is sourced from PubChem (CID 162061085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).